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DOE OSTI2025

The role of moisture in MgCl 2 salt: A multiscale approach to TES performance

This study presents a comprehensive multiscale analysis to evaluate the influence of moisture on the thermal performance of thermal energy storage systems using magnesium chloride (MgCl 2 ) as the phase-changing material. The system uses graphite foam with 90% relative density to enhance thermal conductivity. The analysis includes thermal conductivity calculations and specific heat capacity for different hydrate phases of MgCl 2 : Anhydrous, Mono, Di, Tetra, and Hexa. These properties were evaluated for the first time using the phonon density of states from Density Functional Theory simulations. Results showed that thermal conductivity decreased, while specific heat capacity increased by a factor of two as the phase changed from anhydrous to hexahydrate. Meso-scale models were created to account for the anisotropy of graphite foam and property variations of the MgCl 2 hydrate phases. Asymptotic Expansion homogenization simulations determined the anisotropic thermal conductivity for all phases. This unique methodology improved simulation accuracy, which matched experimental data for anhydrous MgCl 2 . A parametric study examined various operating conditions and their effect on TES performance. It revealed that higher charging temperatures did not enhance exergy efficiency, but increased discharge mass flow rates improved it due to better heat transfer. Thermal performance evaluated by the exergy efficiency remained consistent across hydrate systems under the tested conditions. Furthermore, the study suggests that this uniformity is linked to missing key data, particularly latent heat and melting point for different hydrates. Overall, it highlights the importance of multiscale effects and accurate material properties in designing and optimizing TES systems.

Molten salt degradation↗

NASA NTRS2022

Predicting Unreinforced Fabric Mechanical Behavior with Recurrent Neural Networks

Unreinforced woven fabrics are widely employed in various high-performance applications, including parachute deployment systems, airbags, and ballistic armor. The analysis of such materials is inherently complex due to the multiscale structure of these materials, and the dependence of macroscale behavior on changes that occur at lower scales. Previously, NASA’s Multiscale Analysis Tool (NASMAT) showed its capability in predicting unreinforced fabric behavior at the macroscale by capturing finite rotations that occur at the mesoscale. Though effective, the tool can face high computational cost for large, complex problems, motivating the need for the development of a surrogate model that can capture the same behavior. A recurrent neural network (RNN) was developed and trained on virtual NASMAT data to mimic the physics-based solutions while improving the computational runtime. The architecture of the RNN to best simulate the fabric behavior was carefully crafted based on heuristic knowledge of predicting physics-based temporal data, manual hyperparameter case studies, and Hyperband optimization.. The resultant model was able to predict a variety of stress-strain curves for fabrics with different mesoscale geometries, and was further validated by comparing to experimental data for the K706 style Kevlar plain-weave fabric, demonstrating the ability of the model to effectively capture the geometric changes in the fabric without explicitly calculating them, as is done in NASMAT. Furthermore, the tool showed its ability to improve on the runtime by a factor of 10 for fabric solutions compared to the multiscale tool, which would further enable the simulation of complex loading scenarios on unreinforced fabrics.

Fabric↗

NASA NTRS1989

Wavelet analysis introduction and application to radar scattering from water waves

Double-parameter expansions, leading to an instantaneous multiscale analysis, are used to obtain time-frequency graphs from time-series data for interpretation of scatterometer response to sea surface geometry. This method is used to define, as well as possible, one-dimensional signal input (elevation and slope). However, some important fundamental parameters, such as the asymmetric development of short scales in crests and troughs, the long-wave amplitude modulation, the different zero-crossings, and so forth, are easily extracted from the wavelet images.

Chapron, B.↗

NASA NTRSDate not supplied

An Integrated Recursive Framework for Arbitrarily Multiscale and Multi-fidelity Modeling

The NASA Multiscale Analysis Tool (NAMSAT) serves as a state-of-the-art, “plug and play,” massively multiscale modeling (M3) platform for hierarchical materials and structures. The development of NASMAT has focused on modularity, upgradability and maintainability, interoperability, and utility. Application Program Interfaces (APIs) have been developed to facilitate the integration NASMAT into other programs (commercial, research, and user-defined) as well as the integration of other codes into NASMAT. NASMAT is an integrated, recursive platform that seamlessly allows for an arbitrary number of scales, and a variety of modeling fidelity, in a single, non-linear analysis. Thus, the macroscopic response of a material can be directly linked to the behavior of the microstructure(s), including subscale defects, making it a suitable tool for integrated computational materials engineering (ICME) because . Examples using NASMAT for simulation of polycrystalline metals at elevated temperatures will be presented.

Multiscale Modeling↗

DOE OSTI2025

Theory of x-ray photon correlation spectroscopy for multiscale flows

Complex multiscale flows associated with instabilities and turbulence are commonly induced under high-energy density (HED) conditions, but accurate measurement of their transport properties has been challenging. X-ray photon correlation spectroscopy (XPCS) with coherent x-ray sources can, in principle, probe material dynamics to infer transport properties using time autocorrelation of density fluctuations. Here we develop a theoretical framework for utilizing XPCS to study material diffusivity in multiscale flows. We extend single-scale shear flow theories to broadband flows using a multiscale analysis that captures shear and diffusion dynamics. Our theory is validated with simulated XPCS for Brownian particles advected in multiscale flows. We demonstrate the versatility of the method over several orders of magnitude in timescale using sequential-pulse XPCS, single-pulse x-ray speckle visibility spectroscopy (XSVS), and double-pulse XSVS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRSDate not supplied

Multiscale and Multifidelity Modeling of a 3D Woven Composite Thermal Protection System

Complex three-dimensional (3D) woven composites have been considered by multiple NASA projects in recent years as a means of offering improved mechanical and thermal performance over traditional laminated composite systems. Parallel efforts have focused on developing simulation capabilities for these systems, which have traditionally and heavily relied on experimental testing to evaluate composite performance. One system is the Heatshield for Extreme Entry Environment Technology (HEEET), which is being considered for the thermal protection system on reentry spacecraft. Optical microscopy was used to characterize the blended carbon and phenolic fiber tows. A section of HEEET insulation layer was imaged with high-resolution micro-computed tomography (microCT) and segmented to separate individual tows, porous matrix, and voids. These data were used to develop multiscale thermomechanical computational models within the NASA Multiscale Analysis Tool (NASMAT). Two NASMAT modeling approaches were considered to capture the details of the 3D woven architecture: a coarse model appropriate for inclusion in multiscale structural analyses and a high-fidelity model created by downsampling the microCT data. Both elastic and thermal properties were computed and compared. The feasibility and challenges associated with modeling complex, hybrid 3D woven composites were also addressed.

NASMAT↗

NASA NTRS2026

Thermoplastic Matrix Composite Design for Cryotanks Using Multiscale Modeling and Bayesian Optimization

Designing lightweight, robust cryogenic storage tanks is critical for future launch vehicles, in-space propellant storage, and hydrogen powered aircraft. This work presents a multiscale modeling and Bayesian optimization framework for the design of thermoplastic matrix composite cryotanks. Molecular dynamics simulations are first used to determine temperature-dependent constituent properties for candidate thermoplastic matrices, which are homogenized to the lamina scale using NASA’s Multiscale Analysis Tool (NASMAT). These lamina properties, in combination with laminate family generation rules, are evaluated in HyperX structural optimization software to identify stacking sequences that meet all cryogenic load requirements. A Bayesian optimization framework is applied, with HyperX in the loop (via the HyperX API) to efficiently search across material and laminate design variables, yielding an optimized cryotank configuration with significant reductions in design cycle time compared to exhaustive search approaches.

thermoplastics↗

NASA NTRS2006

A Framework for Performing Multiscale Stochastic Progressive Failure Analysis of Composite Structures

A framework is presented that enables coupled multiscale analysis of composite structures. The recently developed, free, Finite Element Analysis - Micromechanics Analysis Code (FEAMAC) software couples the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) with ABAQUS to perform micromechanics based FEA such that the nonlinear composite material response at each integration point is modeled at each increment by MAC/GMC. As a result, the stochastic nature of fiber breakage in composites can be simulated through incorporation of an appropriate damage and failure model that operates within MAC/GMC on the level of the fiber. Results are presented for the progressive failure analysis of a titanium matrix composite tensile specimen that illustrate the power and utility of the framework and address the techniques needed to model the statistical nature of the problem properly. In particular, it is shown that incorporating fiber strength randomness on multiple scales improves the quality of the simulation by enabling failure at locations other than those associated with structural level stress risers.

Bednarcyk, Brett A.↗

NASA NTRS2007

A Framework for Performing Multiscale Stochastic Progressive Failure Analysis of Composite Structures

A framework is presented that enables coupled multiscale analysis of composite structures. The recently developed, free, Finite Element Analysis-Micromechanics Analysis Code (FEAMAC) software couples the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) with ABAQUS to perform micromechanics based FEA such that the nonlinear composite material response at each integration point is modeled at each increment by MAC/GMC. As a result, the stochastic nature of fiber breakage in composites can be simulated through incorporation of an appropriate damage and failure model that operates within MAC/GMC on the level of the fiber. Results are presented for the progressive failure analysis of a titanium matrix composite tensile specimen that illustrate the power and utility of the framework and address the techniques needed to model the statistical nature of the problem properly. In particular, it is shown that incorporating fiber strength randomness on multiple scales improves the quality of the simulation by enabling failure at locations other than those associated with structural level stress risers.

Bednarcyk, Brett A.↗

NASA NTRSDate not supplied

Multiscale Modeling of Thermoplastics Using Atomistic-informed Micromechanics

A multiscale model was developed for predicting the thermoelastic behavior of semi-crystalline thermoplastic materials for composite aerospace applications. At the highest scale containing the semi-crystalline spherulite in an amorphous matrix, the generalized method of cells, or high fidelity method of cells, was used to perform the homogenization calculations to obtain the effective properties. Models were developed assuming a cubic, or spherical shape, for the spherulite to understand if the morphology of the spherulite affects the effective thermoelastic properties. The generalized method of cells was used to model at the repeating unit cells at the subscales of the microstructure including the lamellae stacks and granular crystal blocks. The scales are integrated using the multiscale micromechanics method in the NASA Multiscale Analysis Tool. Data from molecular dynamics simulations were used as inputs for the amorphous and crystalline constituents. Convergence studies were performed to determine the best level of discretization for the repeating unit cell at the highest scale. Effective Young’s modulus, shear modulus, Poisson’s ratio, coefficient of thermal expansion, and thermal conductivity were predicted for polyether ether ketone and polyether ketone ketone, and very good agreement between the model utilizing the cubic spherulite and the experimental data, where available, was observed for polyether ketone ketone. Normalization of the data for the bulk polyether ketone ketone, against amorphous data, improved the predictions as compared to experimental data. Overall, the high fidelity method of cells predicted a stiffer response then the generalized method of cells as the crystallinity was increased. The shape of the spherulite had a minimal effect on the predicted bulk properties of the polymers.

thermoplastics↗

DOE OSTI2026

The evolution of coal porosity during pyrolysis

Gasification of coal, municipal waste, or other organic materials is a potential hydrogen source that entails complex thermal decomposition and transport processes. This study provides a multiscale analysis of these processes for sub-bituminous (Usibelli, Healy, Alaska) and lignite (Center, North Dakota) coals and provides data useful for process design. The chemistry, mineralogy, and pore structures of pyrolyzed coal and their evolution with thermal decomposition are discussed. Samples pyrolyzed at 200–1000 °C were analyzed by small-angle neutron scattering; ultra-small, small-, and wide-angle X-ray scattering; and other complementary techniques. Scanning electron microscopy showed new pores in the high-temperature-pyrolyzed material. Upon heating, the coals became progressively denser, and the concentration of hydrogen decreased. Changes in pore volume fell into three temperature ranges: an initial, low-temperature range that, for the Usibelli coal, involved an increase in overall porosity; a mid-temperature range associated with pore volume loss; and a high-temperature range associated with significant porosity increase and char formation. This transformation was paralleled by changes in fractal dimension and correlation length. The higher the pyrolysis temperature the greater the small-pore-volume fraction and overall surface area became. Pyrolysis increased the lateral size of coal crystallites, decreased the amorphous fraction, and increased the aromatics fraction and overall coal rank. Comparisons of neutron and X-ray scattering data and subsequent water uptake studies showed that pre-dried coals can re-hydrate relatively rapidly upon exposure to air, which can significantly affect the porosity calculated from small-angle-scattering data. Fits to the cumulative porosity curves provide a method for modeling the physical and chemical transformation of hydrogen-containing feedstock during gasification.

Anovitz, Lawrence {Larry} [ORNL] (ORCID:0000000226↗

DOE OSTI2025

Sequential multidimensional heteroepitaxy of chalcogen-sharing 3D ZnSe and 2D MoSe 2 with quasi van der Waals interface engineering

Two-dimensional (2D) materials are emerging as a promising platform for epitaxial growth, largely free from the constraints of lattice constant and thermal expansion coefficient mismatches. Among them, transition metal dichalcogenides (TMDs), known for their superior electrical properties, are ideal for ultrathin semiconductor applications. Their unique epitaxial characteristics enable seamless integration with 3D materials, facilitating the development of gate stacks and heterojunction devices. In this regard, developing a process for growing high-quality 3D epitaxial materials before and after the growth of 2D TMDs and understanding the 2D/3D interface are crucial. This study demonstrates the sequential growth of fully epitaxial ZnSe/MoSe 2 /ZnSe heterostructures using metal-organic chemical vapor deposition. ZnSe and MoSe 2 , sharing chalcogen elements, enable large-area quasi van der Waals epitaxy with sharp interfaces without intermediate phase. Multiscale analysis involving transmission electron microscopy and density functional theory calculation reveals lattice commensurability, van der Waals gaps, termination, and interfacial reconstruction. Understanding these interactions is crucial for advancing multidimensional integration of 2D and 3D materials.

36 MATERIALS SCIENCE↗

NASA NTRS1973

To evaluate ERTS-1 data for usefulness as a geological sensor in the diverse geological terraines of New York State

The author has identified the following significant results. Linear anomalies dominate the new geological information derived from ERTS-1 imagery, total lengths now exceeding 6000 kms. Experimentation with a variety of viewing techniques suggests that conventional photogeologic analyses of band 7 results in the location of more than 97 percent of all linears found. Bedrock lithologic types are distinguishable only where they are topographically expressed or govern land use signatures. The maxima on rose diagrams for ERTS-1 anomalies correspond well with those for mapped faults and topographic lineaments, despite a difference in relative magnitudes of maxima thought due to solar illumination direction. A multiscale analysis of linears showed that single topographic linears at 1:2,500,000 became dashed jugate linears at 1:500,000, and shorter linears lacking any conspicuous zonal alignment at 1:250,000. Most circular features found were explained away by U-2 airphoto analysis but several remain as anomalies. Visible glacial features include individual drumlins, best seen in winter imagery, drumlinoids, eskers, ice-marginal drainage channels, glacial lake shorelines and sand plains, and end moraines.

Isachsen, Y. W.↗

NASA NTRS1973

Evaluation of ERTS-1 imagery for spectral geological mapping in diverse terranes of New York State

The author has identified the following significant results. Linear anomalies dominate the new geological information derived from ERTS-1 imagery, total lengths now exceeding 6000 km. Experimentation with a variety of viewing techniques suggest that conventional photogeologic analyses of band 7 results in the location of more than 97 percent of all linears found. Bedrock lithologic types are distinguishable only where they are topographically expressed or govern land use signatures. The maxima on rose diagrams for ERTS-1 anomalies correspond well with those for mapped faults and topographic lineaments. A multiscale analysis of linears showed that single topographic linears at 1:2,500,000 became dashed linears at 1:1,000,000 aligned zones of shorter parallel, en echelon, or conjugate linears at 1:500,00. Most circular features found were explained away by U-2 airphoto analysis but several remain as anomalies. Visible glacial features include individual drumlins, best seen in winter imagery, drumlinoids, eskers, ice-marginal drainage channels, glacial lake shorelines and sand plains, and end moraines.

Isachsen, Y. W.↗

NASA NTRS1974

Evaluation of ERTS imagery for spectral geological mapping in diverse terranes of New York State

Linear anomalies dominate the new geological information derived from ERTS-1 imagery, total lengths now exceeding 6000 km. Experimentation with a variety of viewing techniques suggests that conventional photogeologic analyses of band 7 results in the location of more than 97 percent of all linears found. The maxima on rose diagrams for ERTS-1 anomalies correspond well with those for mapped faults and topographic lineaments, despite a difference in relative magnitudes of maxima thought due to solar illumination direction. A multiscale analysis of linears showed that single topographic linears at 1:2,500,000 became segmented at 1:1,000,000, aligned zones of shorter parallel, en echelon, or conjugate linears at 1:500,000, and still shorter linears lacking obvious alignment at 1:250,000. Visible glacial features include individual drumlins, best seen in winter imagery, drumlinoids, eskers, ice-marginal drainage channels, glacial lake shorelines and sand plains, and end moraines.

Isachsen, Y. W.↗

NASA NTRS2005

Model-Based, Multiscale Self-Tuning Controller Developed for Active Combustion Control

New challenges concerning system health-monitoring and life-extending robust controls for the Ultra-Efficient Engine Technology Project, as well as other advanced engine and power system concepts at NASA and elsewhere, have renewed the control community s interest in smart, model-based methods. In particular, these challenges have further motivated efforts at the NASA Glenn Research Center to exploit the versatility and superiority of the dynamic features extraction of multiscale analysis for controls--such as with "wavelets" and "wavelet filter-banks.' The accomplishments reported herein pertain to the active suppression of combustion instabilities in liquid-fuel combustors via fuel modulation. The fundamentals and initial success of this innovation were reported for a unique demonstration of active combustion control (a research collaboration of NASA Glenn with Pratt & Whitney and the United Technologies Research Center, UTRC). This demonstration, conducted in 2002 at UTRC on the NASA single nozzle rig (SNR) combustor, was the first known suppression of high-frequency instability with a liquid-fueled combustor. The SNR is based on a high-powered military engine combustor that exhibited well-known instabilities.

Le, Dzu K.↗

NASA NTRS2009

Modeling of Melt-Infiltrated SiC/SiC Composite Properties

The elastic properties of a two-dimensional five-harness melt-infiltrated silicon carbide fiber reinforced silicon carbide matrix (MI SiC/SiC) ceramic matrix composite (CMC) were predicted using several methods. Methods used in this analysis are multiscale laminate analysis, micromechanics-based woven composite analysis, a hybrid woven composite analysis, and two- and three-dimensional finite element analyses. The elastic properties predicted are in good agreement with each other as well as with the available measured data. However, the various methods differ from each other in three key areas: (1) the fidelity provided, (2) the efforts required for input data preparation, and (3) the computational resources required. Results also indicate that efficient methods are also able to provide a reasonable estimate of local stress fields.

Mital, Subodh K.↗

NASA NTRS2013

On Multiscale Modeling: Preserving Energy Dissipation Across the Scales with Consistent Handshaking Methods

A mesh objective crack band model was implemented within the generalized method of cells micromechanics theory. This model was linked to a macroscale finite element model to predict post-peak strain softening in composite materials. Although a mesh objective theory was implemented at the microscale, it does not preclude pathological mesh dependence at the macroscale. To ensure mesh objectivity at both scales, the energy density and the energy release rate must be preserved identically across the two scales. This requires a consistent characteristic length or localization limiter. The effects of scaling (or not scaling) the dimensions of the microscale repeating unit cell (RUC), according to the macroscale element size, in a multiscale analysis was investigated using two examples. Additionally, the ramifications of the macroscale element shape, compared to the RUC, was studied.

Pineda, Evan J.↗