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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Driving macro-scale transformations in three-dimensional-printed biopolymers through controlled induction of molecular anisotropy at the nanoscale

Motivated by the need to harness the properties of renewable and biodegradable polymers for the design and manufacturing of multi-scale structures with complex geometries, we have employed our additive manufacturing platform that leverages molecular self-assembly for the production of metre-scale structures characterized by complex geometries and heterogeneous material composition. As a precursor material, we used chitosan, a chemically modified form of chitin, an abundant and sustainable structural polysaccharide. We demonstrate the ability to control concentration-dependent crystallization as well as the induction of the preferred orientation of the polymer chains through the combination of extrusion-based robotic fabrication and directional toolpathing. Anisotropy is demonstrated and assessed through high-resolution micro-X-ray diffraction in conjunction with finite element simulations. Using this approach, we can leverage controlled and user-defined small-scale propagation of residual stresses to induce large-scale folding of the resulting structures.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Enabling Hyper-Differential Sensitivity Analysis for Ill-Posed Inverse Problems

Inverse problems constrained by partial differential equations (PDEs) play a critical role in model development and calibration. In many applications, there are multiple uncertain parameters in a model that must be estimated. However, high dimensionality of the parameters and computational complexity of the PDE solves make such problems challenging. A common approach is to reduce the dimension by fixing some parameters (which we will call auxiliary parameters) to a best estimate and use techniques from PDE-constrained optimization to estimate the other parameters. In this article, hyper-differential sensitivity analysis (HDSA) is used to assess the sensitivity of the solution of the PDE-constrained optimization problem to changes in the auxiliary parameters. Foundational assumptions for HDSA require satisfaction of the optimality conditions which are not always practically feasible as a result of ill-posedness in the inverse problem. Here we introduce novel theoretical and computational approaches to justify and enable HDSA for ill-posed inverse problems by projecting the sensitivities on likelihood informed subspaces and defining a posteriori updates. Our proposed framework is demonstrated on a nonlinear multiphysics inverse problem motivated by estimation of spatially heterogeneous material properties in the presence of spatially distributed parametric modeling uncertainties.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Remembering the Work of Phillip L. Geissler: A Coda to His Scientific Trajectory

Phillip L. Geissler made important contributions to the statistical mechanics of biological polymers, heterogeneous materials, and chemical dynamics in aqueous environments. He devised analytical and computational methods that revealed the underlying organization of complex systems at the frontiers of biology, chemistry, and materials science. In this retrospective we celebrate his work at these frontiers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

MATBOX (Microstructure Analysis Toolbox) [SWR-20-76]

MATBOX is a MATLAB application for performing various microstructure-related tasks including microstructure numerical generation, image filtering and microstructure segmentation, microstructure characterization, result three-dimensional visualization and result correlation, and microstructure meshing. MATBOX was originally developed to analyze electrode microstructures for lithium ion batteries; however, the algorithms provided by the toolbox are widely applicable to other heterogeneous materials. The toolbox provides a user-friendly experience thanks to a Graphic-User Interface.

Usseglio Viretta, Francois↗

DOE OSTI2020

Vibro-acoustic modulation and data fusion for localizing alkali–silica reaction–induced damage in concrete

This article investigates the application of vibro-acoustic modulation testing for diagnosing damage in concrete structures. The vibro-acoustic modulation technique employs two excitation frequencies on a structure. The interaction of these excitations in the measured response indicates damage through the presence of sidebands in the frequency spectra. Past studies using this technique have mostly focused on metals and composites (thin plates or laminates). Our research focuses on concrete, which is a highly heterogeneous material susceptible to a variety of chemical, physical, and mechanical damage processes. In particular, this article investigates diagnosing cracking in concrete from an expansive gel produced by an alkali–silica reaction in the presence of moisture. Past studies have been limited to damage detection using vibro-acoustic modulation testing, whereas this article extends the technique to damage localization. A cement slab with pockets of reactive aggregate is used to investigate the diagnosis technique. The effects of different testing parameters, such as locations, magnitudes, and frequencies of the two excitations, are analyzed and incorporated in the damage localization methodology. A Bayesian probabilistic methodology is developed to fuse the information from multiple test configurations in order to construct damage probability maps for the test specimen. The results of vibro-acoustic modulation–based damage localization are validated by petrographic study of cores taken from the slab.

Karve, Pranav↗

DOE OSTI2025

PyCMG-based Simulation of Volumetric Concrete Microstructure

Concrete is a complex, heterogeneous material with a microstructure composed of aggregates, cement paste, and pores spanning multiple length scales. Understanding this microstructure is critical for advancing the performance, durability, and modeling of concrete-based systems. While experimental imaging such as X-ray computed tomography (XCT) provides valuable insights, generating large datasets with detailed ground truth annotations is both costly and labor-intensive due to challenges in segmenting similar phases, such as aggregates and cement paste, that often share similar attenuation properties. To address this, we developed a pipeline to simulate realistic 3D concrete microstructures using the open-source Python package PyCMG. This simulation effort focuses on generating high-fidelity, annotated microstructures that can serve as training or benchmarking datasets for image analysis, segmentation algorithms, and machine learning models, particularly in scenarios where experimental data is scarce.

Ziabari, Amir [Oak Ridge National Laboratory; ORNL↗

DOE OSTI2020

PETN Exploding Bridgewire (EBW) Detonators: A Review

Exploding bridgewire (EBW) detonators have been used in weapon systems since the 1940s but there is huge debate surrounding how energy is transferred throughout the EBW firing system and the mechanism by which the exploding wire leads explosive detonation. This report summarizes the underpinning technologies and physical processes that are currently understood and reviews the various efforts to quantify the mechanism by which the PETN is initiated. The behavior of the firing system is very well understood and predictable. The energy delivered to the wire has been empirically modelled but further investigation is required to understand the role of material heterogeneities and their effect on initiation. The energy delivered by the exploding wire has been quantified in many studies but it is not possible to correlate these to a particular design or firing regime and thus definitive conclusions are impossible. The energy absorbed by the PETN is also not well understood. Therefore, the initiation mechanism within the PETN EBWs has not been determined for EBW detonators. There is strong evidence that a shock-to-detonation (SDT) mechanism is not the sole cause of initiation. There is insufficient understanding of how electrical sparks transmit energy to PETN to make any judgement regarding the role gas ionization plays. Deflagration-to-detonation (DDT) seems like the most likely candidate for initiation but there is still a great lack of evidence for the presence of this mechanism.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2020

ALEGRA Parallel Scaling for Shock in a Heterogeneous Structure

We investigate the strong and weak parallel scaling performance of the ALEGRA multiphysics finite element program when solving a problem involving shock propagation through a heterogeneous material. We determine that ALEGRA scales well over a wide range of problem sizes, cores, and element sizes, and that scaling generally improves as the minimum element size in the mesh increases.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Model Development and Analysis of a High-Fidelity Neutron Transport Sensor: The Quadrupole Detector Concept for Measurement of the Neutron Flux Gradient

Accurate reconstruction of the neutron flux distribution within a reactor core is essential for safe and efficient reactor operation. Traditional power shape synthesis in Light Water Reactors relies on hundreds of in-core detectors. However, this approach becomes impractical for Advanced Reactors and Microreactors due to limited space and harsh environments. To address this challenge, we propose a data-driven methodology that combines high-fidelity modeling with real-time ex-core sensor measurements, enabling the reconstruction of core power distribution while minimizing the reliance on intrusive in-core instrumentation. This project began in FY24 and achieved two initial milestones: (1) the definition of a three-year development plan for a Digital Twin framework and (2) the development of high-fidelity neutronics models of the Purdue University Reactor One (PUR-1) using both MCNP6 and OpenMC. The PUR-1 reactor, a zero-power facility, was selected due to its suitability for neutronics-focused modeling and the availability of experimental data for validation. Both models were benchmarked using neutron flux measurements obtained from irradiated gold foils, which were strategically placed within the core during a dedicated campaign in July 2024. This report marks the continuation and completion of those foundational tasks. The OpenMC model has been refined (improved geometric accuracy, expanded cross-section libraries, and refined sampling) and validated using additional experimental data. An updated sensor design—based on quadrupole configuration—was designed to measure both ex-core flux and its spatial gradient. These measurements will serve as inputs to a neural network-based reconstruction algorithm. Finally, the methodology was demonstrated on a two-dimensional test case representative of the heterogeneous material composition of the PUR-1 reactor core. A neural network implementation of the Kirchhoff-Helmholtz integral equation was employed to solve the boundary value problem using peripheral sensor measurements. The preliminary results confirm the strong potential of the proposed approach for accurate and minimally invasive neutron flux reconstruction.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Upsampling Monte Carlo Reactor Simulation Tallies in Depleted Sodium-Cooled Fast Reactor Assemblies Using a Convolutional Neural Network

The computational demand of neutron Monte Carlo transport simulations can increase rapidly with the spatial and energy resolution of tallied physical quantities. Convolutional neural networks have been used to increase the resolution of Monte Carlo simulations of light water reactor assemblies while preserving accuracy with negligible additional computational cost. Here, we show that a convolutional neural network can also be used to upsample tally results from Monte Carlo simulations of sodium-cooled fast reactor assemblies, thereby extending the applicability beyond thermal systems. The convolutional neural network model is trained using neutron flux tallies from 300 procedurally generated nuclear reactor assemblies simulated using OpenMC. Validation and test datasets included 16 simulations of procedurally generated assemblies, and a realistic simulation of a European sodium-cooled fast reactor assembly was included in the test dataset. We show the residuals between the high-resolution flux tallies predicted by the neural network and high-resolution Monte Carlo tallies on relative and absolute bases. The network can upsample tallies from simulations of fast reactor assemblies with diverse and heterogeneous materials and geometries by a factor of two in each spatial and energy dimension. The network’s predictions are within the statistical uncertainty of the Monte Carlo tallies in almost all cases. This includes test assemblies for which burnup values and geometric parameters were well outside the ranges of those in assemblies used to train the network.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1974

An approximate method of analysis for notched unidirectional composites

An approximate method is proposed for the analysis of unidirectional, filamentary composite materials having slit notches perpendicular to the fibers and subjected to tension parallel to the fibers. The approach is based on an engineering model which incorporates important effects of material heterogeneity by considering average extensional stresses in the fibers and average shear stresses in the matrix. Effects of interfacial failure and matrix plasticity at the root of the notch are considered. Predictions of the analysis are in reasonably good agreement with previous analytical models and experimental data for graphite/epoxy.

Zweben, C.↗

NASA NTRS1982

A parameterized model for the evolution of isotopic heterogeneities in a convecting system

It is experimentally shown that, although steady convective flows are efficient means to heterogeneity within a single cell, they do not produce a dispersal of heterogeneous material over scales that are large by comparison to their depth, which requires that the flow be time-dependent on a time scale comparable to the overturn time. Convection in an internally heated layer does possess this property, and numerical solutions are presently used to study the way in which it disperses a set of neutrally bouyant particles initially confined to a small space. The derived concept of effective diffusivity is applied to the isotopic evolution of the Sm-Nd and Rb-Sr systems, with spatial variations generated by horizontal variations in degree of melting 1.8 billion years ago.

Richter, F. M.↗

NASA NTRS1983

Characterization of boron carbide with an electron microprobe

Within the framework of a study of heterogeneous materials (Matteudi et al., 1971: Matteudi and Verchery, 1972) thin deposits of boron carbide were characterized. Experiments using an electronic probe microanalyzer to analyze solid boron carbide or boron carbide in the form of thick deposits are described. Quantitative results on boron and carbon are very close to those obtained when applying the Monte Carlo-type correction calculations.

Matteudi, G.↗

NASA NTRS1983

Computed tomographic analysis of meteorite inclusions

The feasibility of obtaining nondestructively a cross-sectional display of very dense heterogeneous rocky specimens, whether lunar, terrestrial or meteoritic, by using a fourth generation computed tomographic (CT) scanner, with modifications to the software only, is discussed. A description of the scanner, and of the experimental and analytical procedures is given. Using this technique, the interior of heterogeneous materials such as Allende can be probed nondestructively. The regions of material with high and low atomic numbers are displayed quickly; the object can then be cut to obtain for analysis just the areas of interest. A comparison of this technique with conventional industrial and medical techniques is made in terms of image resolution and density distribution display precision.

Arnold, J. R.↗

NASA NTRS1984

Rotational spectral variations of asteroid (8) Flora Implications for the nature of the S-type asteroids and for the parent bodies of the ordinary chondrites

The surface material and the surface material heterogeneities of the asteroid Flora are characterized using the best available data sets and the most sophisticated interpretive calibrations. Five spectrally derived mineralogic and patrologic properties of the surface assemblage of Flora which are relevant to whether this body is a differentiated or undifferentiated object are considered: bulk mineralogy, mafic mineral assemblage, metallic phase, pyroxene composition and structural type, and mineralogic variation. All of these properties indicate that Flora is a differentiated body. Flora is probably the residual core of an intensely heated, thermally evolved, and magnetically differentiated planetesimal which was subsequently disrupted. The present surface sample layers formed at or near the core-mantle boundary in the parent body.

Gaffey, M. J.↗

NASA NTRS1990

NOVA 201 ultrasonic thickness gage (NOVA Gage)

The measurement integrity of the NOVA 201 digital ultrasonic thickness gage (NOVA gage) was demonstrated by comparing the NOVA gage measurements to the thickness gage measurements, and determining the bias and uncertainty of the NOVA gage when measuring redesigned solid rocket motor (RSRM) hardware per engineering test plans (ETP). The NOVA gage was tested by three different operators on steel and aluminum RSRM hardware for wall thickness. The results show that the measurement bias is not consistent. The uncertainty of the bias is caused by the heterogeneous material properties of the RSRM components that influence the time of flight of ultrasonic waves. The measurement uncertainty inherent to the design and operation of the NOVA gage is less in comparison to the uncertainty of the bias. The total measurement uncertainty cannot be substantially reduced by taking more than one measurement. There is no correlation between bias and the surface finish range of this test unless 3-in-One oil is used as a couplant, in which case there appears to be a slight trend. There is no correlation between uncertainty and the surface finish range. The measurement uncertainty of the NOVA gage can be reduced using 3-in-One oil as a couplant.

Garecht, Diane↗

NASA NTRS1991

Origin of plagioclase-olivine inclusions in carbonaceous chondrites

The origin of plagioclase-olivine inclusions (POIs) from three CV chondrites and one ungrouped chondrite was investigated by examining the chemical, mineralogical, and isotopic characteristics of a group of POIs from these chondrites. Results of these analyses demonstrate that the mixing and the partial melting processes in these inclusions were superimposed on more ancient isotopically heterogeneous material. A comparison of the essential characteristics of POIs and CAIs suggests that the major processes leading to the formation of POIs (such as condensation, dust/gas fractionation, aggregation of chemically and isotopically disparate materials, and partial melting) are common to most CAIs and chondrules. A scenario for the origin of POIs is proposed, showing that the homogeneity of the final assemblage (whether a POI, a CAI, or a chondrite) is primarily a reflection of the thermal history rather than the nature of precursor materials.

Sheng, Y. J.↗