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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Peridynamic modeling of cementitious materials for nuclear waste management

Radioactive and hazardous waste generated from fuel processing plants, nuclear reactors, and hospitals, requires effective management strategies. Cementitious materials are widely applied for these needs, serving as structural materials, reactive barriers, or waste forms. In these applications cracking poses a significant risk to performance, driven by inconsistent shrinkage of the components and the varying strength and permeability of their interfaces. Traditional modeling approaches face challenges in representing the complex fracture behavior of cementitious materials due to the reliance on spatial derivatives and difficulties with mesh generation. Here, to overcome these limitations, we employ peridynamics, a novel continuum mechanics formulation that uses integrals to describe mechanical equilibrium, avoiding discontinuities associated with traditional methods. Through incorporation of a bi-linear softening model and quasistatics, an experimentally validated model for Portland cement concrete samples was created. Mechanical parameters, including compressive strength and elastic modulus were validated and variation due to aggregate packing was evaluated. Additionally, sensitivity analysis of the peridynamic parameters to the bulk material properties was established. The results lay the groundwork for evaluating the impact of unique conditions of cementitious waste forms that can be assessed to improve the reliability of waste management strategies.

Aggregates↗
DOE OSTI2021

Damage evolution in polymer due to exposure to high-pressure hydrogen gas

The use of hydrogen as a fuel is increasing exponentially, and the most economical way to store and transport hydrogen for fuel use is as a high-pressure gas. Polymers are widely used for hydrogen distribution and storage systems because they are chemically inert towards hydrogen. However, when exposed to high-pressure hydrogen, some hydrogen diffuses through polymers and occupies the preexisting cavities inside the material. Upon depressurization, the hydrogen trapped inside polymer cavities can cause blistering or cracking by expanding these cavities. A continuum mechanics--based deformation model was deployed to predict the stress distribution and damage propagation while the polymer undergoes depressurization after high-pressure hydrogen exposure. The effects of cavity size, cavity location, and pressure inside the cavity on damage initiation and evolution inside the polymer were studied. The stress and damage evolution in the presence of multiple cavities was also studied, because interaction among cavities alters the damage and stress field. It was found that all these factors significantly change the stress state in the polymer, resulting in different paths for damage propagation. The effect of adding carbon black filler particles and plasticizer on the damage was also studied. It was found that damage tolerance of the polymer increases drastically with the addition of carbon black fillers, but decreases with the addition of the plasticizer.

Kulkarni, Shank S.↗
DOE OSTI2021

Temperature-dependent model of helium bubble expansion and bursting in tungsten

Continuum-scale models that can reliably predict the behavior of helium in tungsten are of interest to the fusion community due to the projected impact of these materials on fusion reactor operation. In this work, we perform molecular dynamics simulations of spherical helium bubbles of various sizes in tungsten at different temperatures and depths with the goal of determining a mathematical model of the pressure and density at which the bubbles initially expand or burst as a function of depth, size, temperature, and surface orientation. The bubbles are small enough that their loop-punching pressures cannot be accurately predicted with continuum mechanics, and their expansion behavior is important, as it appears to cause many of the features observed on helium-irradiated tungsten surfaces. We vary the temperature, bubble size, bubble depth, and surface orientation in each case, recording the bubble pressure and density that result in bubble expansion. An exponential function with three adjustable parameters is found to fit the results well; the parameters that best fit our results are provided.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of desorption of hydrogen gas from polymer matrix using thermal desorption analysis and finite element modeling

Polymer materials are used widely as sealing materials and liners in hydrogen storage and transportation infrastructure. During operating conditions, polymers are exposed to high pressure hydrogen gas periodically. When in contact, the hydrogen gas diffuses through the polymer material with ease due to its smaller sized molecules compared to the polymer molecules. In the event of rapid decompression of outside hydrogen gas, the hydrogen molecules within the polymer diffuse out. This process is known as the desorption of polymer and can cause blisters or cracking causing permanent damage to the polymer. Here, we used a combined experimental and modeling approach to investigate the desorption of the hydrogen gas in the polymer. Thermal desorption analysis (TDA) experiments were performed on the polymer sample exposed to the high-pressure hydrogen gas to measure the diffusion coefficient and equilibrium hydrogen concentration. Experiments also provided the quantity of hydrogen within the polymer during the desorption process which followed Fick’s law. However, for higher pressurization values, some anomaly was observed in the quantity of hydrogen remaining in the polymer sample. A continuum mechanics based coupled diffusion–deformation-damage model was deployed to simulate the gas desorption process in the material using the finite element method to understand its effect on the material. It was found that the anomaly in TDA results were due to the blister formation on the polymer surface which resulted in longer hydrogen retention. Simulations also showed that blister formation can be affected by multiple parameters such as the addition of filler particles, and pre-existing cavity size.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Why Firn Quakes

Snow dampens sounds, but anecdotal reports concisely describe audible propagating collapse events—firnquakes—in Antarctic and Arctic snowfields. We propose combining granular and continuum mechanics to form a testable theory for conditioning, triggering, and propagation of firnquakes consistent with scarce data. A central condition for collapse events is unconsolidated firn at depth. As firn grains compact, stresses are transmitted along force chains which carry the overburden and transition into a continuous medium by pressure sintering. This granular legacy creates solid-like supports of denser layers that keep the material below unconsolidated. Dynamic amplification triggers local brittle failure of the supports, which induces a cascade of collapse propagation. Using bulk density from ice cores as proxy for stiffness, we find the flexural wave speed by collapsing supports matches the recorded firnquake velocities on the order of 100 m/s. Our theory is to be tested in firn sheets and other compacting granular materials.

Voigtländer, A. [Lawrence Berkeley National Labora↗
DOE OSTI2021

Collective excitations and quantum incompressibility in electron-hole bilayers

In this study, we apply quantum continuum mechanics to the calculation of the excitation spectrum of a coupled electron-hole bilayer. The theory expresses excitation energies in terms of ground-state intra- and interlayer pair correlation functions, which are available from quantum Monte Carlo calculations. The final formulas for the collective modes deduced from this approach coincide with the formulas obtained in the “quasilocalized particle approximation” by Kalman et al. [G. Kalman, V. Valtchinov, and K. I. Golden, Phys. Rev. Lett. 82 , 3124 (1999) ], and likewise the theory predicts the existence of gapped excitations in the charged channel, with the gap arising from electron-hole correlation. An immediate consequence of the gap is that the static density-density response function of the charged channel vanishes as q 2 for wave vector q → 0 , rather than linearly in q , as commonly expected. In this sense, the system is incompressible . This feature, which has no analog in the classical electron-hole plasma, is consistent with the existence of an excitonic ground state and implies the existence of a discontinuity in the chemical potential of electrons and holes when the numbers of electrons and holes are equal. It should be experimentally observable by monitoring the densities of electrons and holes in response to potentials that attempt to change these densities in opposite directions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Gauge-symmetrization method for energy-momentum tensors in high-order electromagnetic field theories

For electromagnetic field theories, canonical energy-momentum conservation laws can be derived from the underpinning spacetime translation symmetry according to the Noether procedure. However, the canonical energy-momentum tensors (EMTs) are neither symmetric nor gauge-symmetric (gauge invariant). The Belinfante-Rosenfeld (BR) method is a well-known procedure to symmetrize the EMTs, which also renders them gauge symmetric for first-order field theories. High-order electromagnetic field theories appear in the study of gyrokinetic systems for magnetized plasmas and the Podolsky system for the radiation reaction of classical charged particles. For these high-order field theories, gauge-symmetric EMTs are not necessarily symmetric and vice versa. In the present study, we develop a new gauge-symmetrization method for EMTs in high-order electromagnetic field theories. The Noether procedure is carried out using the Faraday tensor $F_{μν}$, instead of the 4-potential $A_{μ}$, to derive a canonical EMT $T^{μν}_{N}$. We show that the gauge-dependent part of $T^{μν}_{N}$ can be removed using the displacement-potential tensor $F^{σμν}$ ≡ $D^{σμ}A^{ν}/4π$, where $D^{σμ}$ is the antisymmetric electric displacement tensor. This method gauge-symmetrizes the EMT without necessarily making it symmetric, which is adequate for applications not involving general relativity. For first-order electromagnetic field theories, such as the standard Maxwell system, $F^{σμν}$ reduces to the familiar BR superpotential $S^{σμν}$, and the method developed can be used as a simpler procedure to calculate $S^{σμν}$ without employing the angular momentum tensor in 4D spacetime. When the electromagnetic system is coupled to classical charged particles, the gauge-symmetrization method for EMTs is shown to be effective as well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Competition between roughness and strength for scale-dependent surfaces

Rocks famously have scale-dependent strength, yet the actual dependence is notoriously hard to measure or incorporate into any theoretical framework. Natural rough surfaces present an opportunity to solve the problem. Surfaces sliding in shear evolve as protrusions collide. These asperities can deform or break, thus creating a new surface shape. In particular, natural surfaces have roughness at all scales as well as scale-dependent strength. Based on a scaling analysis, we have previously suggested that the scale-dependent aspect ratio of steady-state surfaces should be proportional to the scale-dependent shear strain at yield. If true, scale-dependent strength could easily be inferred from natural surfaces. Thus, moving beyond the scaling argument to a rigorous treatment of scale-dependent strength for multiscale rough surfaces in shear is important. However, analytic frameworks for analyzing multiscale problems are challenging, as conventional continuum mechanics typically involves a single value for a material property across scales. Here, in this work, we build on the formalism of Persson (2001) that presents a method to compute contact area for rough surfaces with a prescribed topographic spectrum using a stochastic differential equation. The Persson formalism allows for plastic yield under normal loading of otherwise elastic materials and leaves open the possibility of scale-dependent yield stress. In this study, we pursue this route to develop a theory and numerical results for the yielding of a rough, elastoplastic surface with scale-dependent yield stress. Here, we examine surfaces for which the power spectrum of the topography 𝐶 and yield stress 𝑌 follow power laws as a function of scale 𝜆, such that 𝐶∼𝜆 −𝑚 and 𝑌∼𝜆 −𝑛 , respectively. In this formal treatment of the problem, we focus on surfaces in contact and the resulting yield and do not impose shear. Numerical solutions show that the deviation from the elastic scaling solution is bounded as expected by the prior 1D heuristic scaling argument that anticipates the Hurst exponent as 1−𝑛. We also show that the plasticity is expected to erode the contacts if 𝑚 is lower than 𝑛−3, which corresponds to a Hurst exponent lower than 1−𝑛/2. This result is rigorously sound for 2D, i.e., realistic surfaces, and quantitatively different than the prior scaling argument. The theory now permits a correspondingly quantitative approach to interpreting natural surfaces.

elasticity↗
DOE OSTI2020

Derived crystal structure of martensitic materials by solid–solid phase transformation

A mathematical description of crystal structure is proposed consisting of two parts: the underlying translational periodicity and the distinct atomic positions up to the symmetry operations in the unit cell, consistent with the International Tables for Crystallography. By the Cauchy–Born hypothesis, such a description can be integrated with the theory of continuum mechanics to calculate a derived crystal structure produced by solid–solid phase transformation. In addition, the expressions for the orientation relationship between the parent lattice and the derived lattice are generalized. Additionally, the derived structure rationalizes the lattice parameters and the general equivalent atomic positions that assist the indexing process of X-ray diffraction analysis for low-symmetry martensitic materials undergoing phase transformation. The analysis is demonstrated in a CuAlMn shape memory alloy. From its austenite phase (L2 1 face-centered cubic structure), it is identified that the derived martensitic structure has orthorhombic symmetry Pmmn with the derived lattice parameters a d = 4.36491, b d = 5.40865 and c d = 4.2402 Å, by which the complicated X-ray Laue diffraction pattern can be well indexed, and the orientation relationship can be verified.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterization of the Finite Element Computational Fluid Dynamics Capabilities in the Multiphysics Object Oriented Simulation Environment

We report the multiphysics object-oriented simulation environment (moose) is a code package that couples a variety of physics modules, allowing for highly accessible multiphysics simulations. The physics modules include a finite element Navier–Stokes (N–S) module that is designed to solve laminar fluid dynamics problems. The usage of this module in multiple recent studies coupled with the growing interest in moose for usage in nonlight water reactor safety studies by the Nuclear Regulatory Commission (NRC) prompted the authors to investigate the computational fluid dynamics capabilities of moose. A two-dimensional laminar flow past a circular cylinder scenario is simulated in the moose framework to investigate the effectiveness of the N–S module. Simulations assumed an unsteady laminar flow with a Reynolds number of 200. To verify the results from moose, similar simulations were conducted using the well-utilized simulation of turbulent flow in arbitrary regions—computational continuum mechanics C++ (star-ccm + ) finite volume code. Results from both codes are also compared to some results from literature. Velocity and pressure profiles of both transient simulations were compared. The numerical and input errors in moose are also visualized with contour plots to qualitatively understand the evolution of the errors across time and space. The comparisons between moose and star-ccm + showed nearly perfect agreement between the codes for velocity and pressure, especially after the development of the vortex street in later time-steps. The force coefficients showed excellent agreement after the development of the vortex street, but demonstrated notable discrepancies prior to the vortex street development, which is likely due to how each code simulated the approach to the vortex street in earlier time-steps.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Mapping Spatiotemporal Solvent Velocity from Measured Concentration Gradients in a Polarized Electrolyte

The electric-field induced motion of neutral species impedes the efficacy of electrochemical devices. By combining operando X-ray transmission measurements with continuum mechanics, we have developed a methodology for determining the velocity of neutral solvent molecules under an applied field. The X-ray transmission experiments were used to determine ion concentration profiles as a function of space and time in a polymer electrolyte. The unsteady state solvent mass balance equation was solved numerically with experimental concentration profiles to map spatiotemporal solvent velocities. We compare our experimentally derived results with predictions made with concentrated solution theory. We use the cation transference number as the only adjustable parameter to match experimental measurements of both concentration and solvent velocity. Our approach may be used to determine solvent velocity with any operando technique used to measure time-dependent ion concentration profiles.

Abdo, Emily E↗
DOE OSTI2020

PAGOSA Theory Manual

PAGOSA is a computational fluid dynamics program developed at LANL for the study of high-speed compressible flow and high-rate material deformation. PAGOSA is a three-dimensional Eulerian finite-difference code, solving problems with a wide variety of EOS, material strength, and explosive modeling options. This document presents the finite difference equations that are used in the PAGOSA continuum mechanics computer code. This program is especially intended to be used for the numerical simulation of the interactions of gases, fluids, and solids.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Micromorphic Length-Scale Coupling Framework for the Determination of Higher-Order Constitutive Models and the Multi-Scale Simulation of Heterogeneous Materials [Thesis]

Heterogeneous materials and materials with complex microstructures pose a unique challenge in the development of accurate models of their response to external stimuli. These difficulties principally arise due to the difficulty in characterizing and modeling the constituents and their interactions. It is usually possible, though non-trivial, to construct an explicit representation of the microstructure (a direct numeric simulation or DNS) but the method by which the complex modes of deformation and other processes can be homogenized to a reduced-order approximation is frequently unclear. Many homogenization approaches are ad-hoc and lack a strong justification beyond ease of computation. Furthermore, the homogenization approach can, in some cases, not utilize the full breadth of information available in the computation of the macro-scale stresses and deformation measures. It is also noteworthy that homogenization, by its very nature, will tend to obfuscate details of processes occurring at the lower length-scale. It is therefore of interest to include as much information as possible in the construction of the reduced-order model so as to be predictive in a variety of loading environments. We here present a length-scale bridging technique based upon the micromorphic continuum mechanics of Eringen which incorporates volume and surface area averages as a part of its construction. This approach enforces the balance equations at the micro-scale and then studies the effect of the spatially varying nature on the macro-scale. This leads, naturally, to further balance equations which are solved at the macro-scale. This work details a homogenization framework which arises naturally from the micromorphic construction of Eringen attempting to introduce no definitions beyond which are justifiable from micro-structural considerations. One of the results of this effort is the so-called “micromorphic filter” which has been developed and applied to several DNS to demonstrate its effectively. In order to determine the macroscopic degrees of freedom we utilize the special case of an overlap coupling technique where the macro-scale is fully constrained to the micro-scale. This enables us to study the resulting material properties as expected but also allows us to further study the boundary conditions on the additional degrees of freedom at the macro-scale.

42 ENGINEERING↗
DOE OSTI2024

MatCal Users Guide: Release 1.3.0

Any continuum mechanics model will require three components: (1) a discretized geometry of the boundary value problem being studied, (2) the partial differential equations to be solved, and (3) the initial conditions and boundary conditions for the problem. To describe material behavior in these computational models, material models contribute to (2) the underlying equations and, occasionally, to (3) the initial conditions for the simulation. These material models can exhibit a mathematical form that is empirically based, based on first principles, or developed from both empirical observations and known physics. In general, these models are meant to represent a class of materials with well understood behavior. As a result, material models have parameters that must be tuned or calibrated so that the model response matches characterization data available for the specific material it is intended to represent when used to simulate a specific system. For simple models, such as isotropic, linear elastic materials in solid mechanics, this calibration process can be a simple analytical calculation directly extracting the parameters from experimental measurements. For complex models that have many inputs and require many characterization datasets to adequately identify the material behavior, the model calibration process can require an inverse problem approach where an optimization is performed to tune the model parameters to the available data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Lamination Model for Pressure-Assisted Sintering of Multilayered Porous Structures

This work describes a lamination model for pressure-assisted sintering of thin, multilayered, and porous structures based on the linear viscous constitutive theory of sintering and the classical laminated plate theory of continuum mechanics. A constant out-of-plane normal stress is assumed in the constitutive relation. The lamination relations between the force/moment resultants and the strain/curvature rates are presented. Numerical simulations were performed for a symmetric tri-layer laminate consisting of a 10% gadolinia doped ceria (Ce 0.9 Gd 0.1 O 1.95-δ ) composite structure, where porous layers were adhered to the top and bottom of a denser layer under uniaxially-applied pressures and the sinter forging conditions. The numerical results show that, compared with free sintering, the applied pressure can significantly reduce the sintering time required to achieve given layer thicknesses and porosities. Unlike free sintering, which results in a monotonic decrease of the laminate in-plane dimension, pressure-assisted sintering may produce an in-plane dimension increase or decrease, depending on the applied pressure and sintering time. Finally, the individual layers in the laminate exhibit different stress characteristics under pressure-assisted sintering.

42 ENGINEERING↗