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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 307 records · Page 17

Linear response of a Hall magnetic drift wave for verification of Hall MHD algorithms

Numerical implementations of Hall magnetohydrodynamics (Hall MHD) can be challenging due to the nonlinear multidimensional nature of the Hall term. Here, a model problem is presented that couples the hydrodynamic motion of the plasma to Hall MHD evolution of the magnetic field. The Hall MHD equations are linearized about unperturbed solutions in both cylindrical and Cartesian coordinates in two dimensions. The magnetic field is assumed to lie in the ignorable direction, and the linear response about the unperturbed solution is considered. The resulting ordinary differential equation is used to numerically compute the eigenfunctions and eigenfrequencies of the mode. The resulting eigenfunctions do not make the local wave approximation but are instead global solutions that depend on the spatial dependence of the unperturbed Alfvén speed. Hall MHD simulations are then performed in the Ares multiphysics code and shown to agree with the predicted phase velocities of the wave, and the simulated solutions are shown to numerically converge to the semianalytic modes. By varying the background density of the plasma (and correspondingly, the ion inertial length), the importance of Hall physics can be varied. This allows the test problem to transition from the classical MHD limit to the extreme Hall MHD limit. Furthermore, this problem is a useful tool for the verification of Hall MHD routines implemented in various codes, and the robustness of a routine can be tested in regimes in which Hall physics is dominant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Spatial profiles of photon chemical potential in near-field thermophotovoltaic cells

Emitted photons stemming from the radiative recombination of electron–hole pairs carry chemical potential in radiative energy converters. This luminescent effect can substantially alter the local net photogeneration in near-field thermophotovoltaic cells. Several assumptions involving the luminescent effect are commonly made in modeling photovoltaic devices; in particular, the photon chemical potential is assumed to be zero or a constant prescribed by the bias voltage. The significance of photon chemical potential depends upon the emitter temperature, the semiconductor properties, and the injection level. Hence, these assumptions are questionable in near-field thermophotovoltaic devices with nanoscale separation distances between the emitter and the cell. In the present work, an iterative solver that combines fluctuational electrodynamics with the drift-diffusion model is developed to tackle the coupled photon and charge transport problem, enabling the determination of the spatial profile of photon chemical potential beyond the detailed balance approach. Here, the difference between the results obtained by allowing the photon chemical potential to vary spatially and by assuming a constant value demonstrates the limitations of the conventional approaches. This study is critically important for performance evaluation of near-field thermophotovoltaic systems with nanoscale vacuum gaps.

30 DIRECT ENERGY CONVERSION↗

Fully coupled hydro-mechanical numerical manifold modeling of porous rock with dominant fractures

Coupled hydro-mechanical (HM) processes are significant in geological engineering such as oil and gas extraction, geothermal energy, nuclear waste disposal and for the safety assessment of dam foundations and rock slopes, where the geological media usually consist of fractured rock masses. We developed a model for the analysis of coupled hydro-mechanical processes in porous rock containing dominant fractures, by using the numerical manifold method (NMM). In the current model, the fractures are regarded as different material domains from surrounding rock, i.e., finite-thickness fracture zones as porous media. Compared with the rock matrix, these fractured porous media are characterized with nonlinear behavior of hydraulic and mechanical properties, involving not only direct (poroelastic) coupling but also indirect (property change) coupling. By combining the potential energy associated with mechanical responses, fluid flow and solid–fluid interactions, a new formulation for direct HM coupling in porous media is established. For indirect coupling associated with fracture opening/closure, we developed a new approach implicitly considering the nonlinear properties by directly assembling the corresponding strain energy. Compared with traditional methods with approximation of the nonlinear constitutive equations, this new formulation achieves a more accurate representation of the nonlinear behavior. We implemented the new model for coupled HM analysis in NMM, which has fixed mathematical grid and accurate integration, and developed a new computer code. We tested the code for direct coupling on two classical poroelastic problems with coarse mesh and compared the results with the analytical solutions, achieving excellent agreement, respectively. We tested for indirect coupling on models with a single dominant fracture and obtained reasonable results. The current poroelastic NNM model with a continuous finite-thickness fracture zone will be further developed considering thin fractures in a discontinuous approach for a comprehensive model for HM analysis in fractured porous rock masses.

58 GEOSCIENCES↗

A high-order discontinuous Galerkin method for fluid–structure interaction with efficient implicit–explicit time stepping

We present a high-order accurate scheme for coupled fluid–structure interaction problems. The fluid is discretized using a discontinuous Galerkin method on unstructured tetrahedral meshes, and the structure uses a high-order volumetric continuous Galerkin finite element method. Standard radial basis functions are used for the mesh deformation. The time integration is performed using a partitioned approach based on implicit–explicit Runge–Kutta methods. The resulting scheme fully decouples the implicit solution procedures for the fluid and the solid parts, which we perform using two separate efficient parallel solvers. We demonstrate up to fifth order accuracy in time on a non-trivial test problem, on which we also show that additional subiterations are not required. We solve a benchmark problem of a cantilever beam in a shedding flow, and show good agreement with other results in the literature. Finally, we solve for the flow around a thin membrane at a high angle of attack in both 2D and 3D, and compare with the results obtained with a rigid plate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Kinetic Monte Carlo Framework for Coupled Degradation and Dehydration of Anion Exchange Membranes

Kinetic Monte Carlo (kMC) simulations, augmented with temporal-acceleration schemes, can efficiently handle stiff reaction-transport networks when fast processes rapidly relax to quasi-equilibrium on a fixed lattice. However, in glassy anion-exchange membranes (AEM), rare and irreversible chemical degradation events continuously reshape the nanoscale morphology, and the associated hydration and transport degrees of freedom remain far from a well-defined local equilibrium. This combination of evolving state space and nonequilibrated fast dynamics lies outside the scope of existing kMC acceleration frameworks. Here, to address this challenge, we introduce an auxiliary-particle kinetic Monte Carlo (AP-kMC) scheme. In AP-kMC, short-lived mobile particles spawned at degradation sites execute hop, water-elimination, and decay moves, enforcing rapid local relaxation of the hydration structure while preserving the stochastic rules of kMC. Parameterized with molecular-dynamics morphologies and experimental solution degradation kinetics, AP-kMC reproduces the evolution of ion-exchange capacity, water uptake, and conductivity, and reveals a feedback loop in which poorly hydrated sites degrade first and each degradation event induces further local dehydration. The resulting thinning and fragmentation of water channels cause loss of hydrophilic percolation and abrupt conductivity collapse well before complete charge loss. AP-kMC thus reframes AEM durability as a coupled degradation–drying–percolation problem and provides a transferable strategy to simulate reactive, out-of-equilibrium polymer electrolytes where local solvation controls reactivity.

organic↗

Unleashed from constrained optimization: quantum computing for quantum chemistry employing generator coordinate inspired method

Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized eigenvalue problems through the Unitary Coupled Cluster (UCC) excitation generators. Inspired by the generator coordinate method, we employ these UCC excitation generators to construct non-orthogonal, overcomplete many-body bases, projecting the system Hamiltonian into an effective Hamiltonian, which bypasses issues such as barren plateaus that heuristic numerical minimizers often encountered in standard variational quantum eigensolver (VQE). Diverging from conventional quantum subspace expansion methods, we introduce an adaptive scheme that robustly constructs the many-body basis sets from a pool of the UCC excitation generators. This scheme supports the development of a hierarchical ADAPT quantum-classical strategy, enabling a balanced interplay between subspace expansion and ansatz optimization to address complex, strongly correlated quantum chemical systems cost-effectively, setting the stage for more advanced quantum simulations in chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Complex network synchronization of chaotic systems with delay coupling

The study of complex networks enables us to understand the collective behavior of the interconnected elements and provides vast real time applications from biology to laser dynamics. In this paper, synchronization of complex network of chaotic systems has been studied. Every identical node in the complex network is assumed to be in Lur’e system form. In particular, delayed coupling has been assumed along with identical sector bounded nonlinear systems which are interconnected over network topology.

97 MATHEMATICS AND COMPUTING↗

A unified analysis of plasma-sheath transition in the Tonks–Langmuir model with warm ion source

The paper presents a comprehensive kinetic theory of the famous Tonks–Langmuir model of a plane symmetric discharge, taking into account the thermal motion of ion source particles. The ion kinetics is governed by the ionization of neutrals at electron impacts. The plasma consisting of Boltzmann distributed electrons and singly charged ions is in contact with the absorbing negative wall. The derivations are performed in the frame of the “asymptotic two-scale” approximation, when the ionization mean-free path L{sub i} is much larger than the electron Debye length λ{sub D}. In the limit (λ{sub D}/L{sub i})→0, the plasma-wall transition (PWT) layer can be split into two sublayers: a quasineutral presheath (PS) (with the scale-length L{sub i}) and the Debye sheath (DS) (with the scale λ{sub D}). Such a subdivision of the PWT layer allows to investigate these sublayers separately and simplify the analysis of the influence of the ion source thermal motion (this has been neglected in the major part of publications up to now). The uniform description of the PWT layer as a single unit is complicated by the singular presheath and sheath structure and by a coupling with the eigenvalue problem originating from the plasma balance in the bounded system. The issue is clarified both analytically and numerically by construction of a matched asymptotic expressions. The equation and the length-scale governing the transition between neighboring PS and DS sublayers are derived. The eigenvalue problem combining the wall potential, the wall location, and the ionization mean-free path is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Core-halo limit and internal dynamics of high intensity beams

The dynamics of high-intensity beams largely depends on their internal space charge forces. These forces are responsible of non-linear coupling, emittance growth, and halo generation. They contribute to shape the beam density profile. As a consequence, an analysis of this profile can be a precious indicator capable of revealing the internal dynamics of the beam. This paper recalls the precise core-halo limit determination proposed earlier, then studies its behavior through a wide range of beam profiles, and finally shows its relevance as an indicator of the limit separating the two space charge field regimes of the core and the halo.

43 PARTICLE ACCELERATORS↗

Nonlinear effects in optical signal transmission using a multimode fibre with weak coupling

We present the results of numerical simulation of nonlinear propagation of an optical signal in multimode gradient- and step-index fibres with weak coupling. It is found that when signals propagate in different modes, the system quality factor ( Q -factor) for a gradient-index fibre increases with the number of the modes involved. The quality degradation of the transmitted data with increasing the number of the involved modes is demonstrated for the case when the signals in different modes travel at the same velocity. It is shown that the use of a step-index fibre may significantly deteriorate the signal quality due to the presence of a mode with a small dispersion parameter. (fibre-optic communication)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A HYDROCHEMICAL HYBRID CODE FOR ASTROPHYSICAL PROBLEMS. I. CODE VERIFICATION AND BENCHMARKS FOR A PHOTON-DOMINATED REGION (PDR)

A two-dimensional hydrochemical hybrid code, KM2, is constructed to deal with astrophysical problems that would require coupled hydrodynamical and chemical evolution. The code assumes axisymmetry in a cylindrical coordinate system and consists of two modules: a hydrodynamics module and a chemistry module. The hydrodynamics module solves hydrodynamics using a Godunov-type finite volume scheme and treats included chemical species as passively advected scalars. The chemistry module implicitly solves nonequilibrium chemistry and change of energy due to thermal processes with transfer of external ultraviolet radiation. Self-shielding effects on photodissociation of CO and H{sub 2} are included. In this introductory paper, the adopted numerical method is presented, along with code verifications using the hydrodynamics module and a benchmark on the chemistry module with reactions specific to a photon-dominated region (PDR). Finally, as an example of the expected capability, the hydrochemical evolution of a PDR is presented based on the PDR benchmark.

79 ASTRONOMY AND ASTROPHYSICS↗

Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718

While experimental work has shown promising results regarding control of additive manufacturing metal grain structure, the effects of processing parameters on the grain structure is difficult to understand and predict from experiment alone. To this end, a modeling framework is developed which sequentially couples a macro-scale, semi-analytic thermal model, and a meso-scale, cellular automata-based microstructure model. This framework is applied to electron beam additive manufacturing of Inconel 718 using a complex spot scan pattern. The model shows that, with the same scan pattern, variations in the spot time and electron-beam current produce thermal histories with significant spatial and temporal differences, which then produce complex solidification conditions from the interplay between molten pools in the same layer and subsequent layers, resulting in vastly different grain structures. Additionally, it is noted that the framework can significantly reduce the computational expenses for coupled thermal-metallurgical problems, and has the potential to be used for component level problems.

36 MATERIALS SCIENCE↗

Unveiling the internal entanglement structure of the Kondo singlet

We disentangle all the individual degrees of freedom in the quantum impurity problem to deconstruct the Kondo singlet, both in real and energy space, by studying the contribution of each individual free electron eigenstate. This is a problem of two spins coupled to a bath, where the bath is formed by the remaining conduction electrons. Being a mixed state, we resort to the “concurrence” to quantify entanglement. We identify “projected natural orbitals” that allow us to individualize a single-particle electronic wave function that is responsible of more than 90% of the impurity screening. In the weak coupling regime, the impurity is entangled to an electron at the Fermi level, while in the strong coupling regime, the impurity counterintuitively entangles mostly with the high energy electrons and disentangles completely from the low-energy states carving a “hole” around the Fermi level. This enables one to use concurrence as a pseudo order parameter to compute the characteristic “size” of the Kondo cloud, beyond which electrons are weakly correlated to the impurity and are dominated by the physics of the boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Two dimensional topology optimization of heat exchangers with the volume fraction method

We perform a comparison study of two topology optimizations methods applied to the design of a two fluids heat exchanger modeled with a coupled thermal-flow problem. The flow follows an isothermal and incompressible Stokes-Brinkman equation and the heat transfer is governed by a convection-diffusion equation without internal generation and high Peclet number. To keep the two fluid phases separated, we solve two Stokes-Brinkman equations, where the Brinkman term models the other phase as a solid. These two velocity fields are then fed to the heat transfer equation. Our goal is to maximize the enthalpy at the cold outlet while constraining the pressure drop. We first solve the design modeling the solid and fluid phases with a volume fraction variable. A SIMP-like penalization in the Brinkman term drives the optimization to a discrete design. The cost and constraint function derivatives are calculated with the library pyadjoint and the optimization is performed by IPOPT. We present optimized designs in two dimensions and discuss the influence of the parameters.

Beck, VictorA.↗

FY18 Thermal Mechanical Failure: SS-304L calibration Taylor-Quinney parameter measurement and kinematic hardening plasticity

The Thermal-Mechanical Failure project conducted in FY 2018 was divided into three sub projects: 1. Calibration of the uniaxial response of 304L stainless steel specimens at three temperatures (20, 150 and 310°C) and two strain rates (2 x 10 -4 and 8 x 10 -2 s -1 ); 2. Measurements of the fraction of plastic work that is converted to heat (Taylor-Quinney parameter) for 304L stainless steel. This fraction is usually assumed to be 0.95 in analysis because data is only available for a few materials; 3. Comparison of the predicted responses by isotropic and kinematic hardening plasticity models in a couple of simplified structural problems. One problem is a can crush followed by pressurization and is loosely associated with a crush-and-burn scenario. The other problem consists of a drop scenario of a thin-walled cylinder that carries a cantilevered internal mass.

36 MATERIALS SCIENCE↗

Time-dependent THMC properties and microstructural evolution of damaged rocks in excavation damage zone

Modeling coupled thermo-hydro-mechanical-chemical (THMC) processes in host rocks near high-level nuclear waste (HLW) repositories at various time scales is an extremely challenging task. The current study integrates experimental, theoretical, and numerical methods in assessing the evolution of excavation damage zone (EDZ) over time and its implication on the long-term migration of hazardous species. Argillite and rock salt and are the focus of this study. The first part of the report presents a novel time-dependent directional microcrack damage theory for generic brittle rocks. It features detailed statistical description of the microcracks within a damaged solid, permitting a direct upscaling of microscale processes such as crack growth kinetics, crack closure/opening, sliding friction to explain the macroscopic creep, nonlinear elasticity, shear dilation, and loading-unloading hysteresis. This provides a basic platform for describing the anisotropic mechanical and transport properties of damaged rocks during excavation and subsequent THMC loadings. The model is validated and numerically implemented to Finite Element (FE) package ABAQUS through the user-defined material (UMAT) interface and have demonstrated great potential in resolving the time-dependent and anisotropic evolution of damage in the EDZ. The second part of the report presents a multi-scale experimental effort in characterizing the thermal, hydraulic, and mechanical properties of Mancos shale and Avery Island salt. For the Mancos shale, triaxial compression tests are performed at different confining pressures and temperatures to probe its thermomechanical properties relevant to HLW repositories. The obtained stress-strain data are interpreted using the proposed directional damage theory. Post-test specimens are subjected to gas permeability tests to reveal the correlation between permeability and the degree of microcracking. At microscale, temperature-controlled nanoindentation tests are performed and found a linear correlation between fracture toughness and elastic modulus from 25°C to 300°C. For Avery Island salt, we have designed and manufactured a novel relative-humidity controlled uniaxial creep device. Long-term creep tests at low stresses (< 5 MPa) are performed at different levels of relative humidity (RH). Besides confirming the much higher creep rates as one would expect through extrapolating the high-stress creep data, the results reveal that the steady-state creep rate of rock salt is strongly dependent on the ambient RH, an aspect that is often neglected in the literature. Both behaviors can be attributed to the pressure-solution creep mechanism which dominates at low stress and high RH levels. The third part of the report explores a set of numerical strategies in modeling the THMC behavior of porous geomaterials. A fully implicit, monolithic FE solution that can flexibly interface with different material models and coupling mechanisms for THMC problems is developed and verified through the ABAQUS user-defined element (UEL) interface. The scheme is used to study the THM response of a hypothetical HLW storage site with reference to an existing in-situ heater test. Strategies for integrating the UEL and the microcrack UMAT are suggested. Another numerical endeavor of this study is to implement a higher-order asymptotic homogenization method to account for the heterogeneous porous structures. The same method is then extended to perform microstructure-informed thermo-mechanical modeling of generalized continua. The above outcomes of this project provide a strong thrust towards enhancing the fundamental understanding and modeling capability of the long-term evolution of host rocks in EDZ, thus helping achieve the design goal of 1-million-year isolation of high-level nuclear wastes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Analytical Modeling of Biomass Transport and Feeding Systems

The processing of biomass solids in a biorefinery consists of pretreatment, enzyme hydrolysis / concurrent fermentation of sugars to ethanol, product recovery, and drying. Sustainable operation requires a front end that transforms wet solids into a pumpable slurry. Otherwise the biorefinery will suffer unscheduled shut-downs and inefficient operation due to solids that obstruct pumps and other equipment and resist mixing in a bioreactor. Downtime in pioneer biorefineries due to interruptions from materials handling problems has been 50% or more, leading to unsustainable manufacturing processes. This work addresses new technology, predictive computational models, and definition of operational conditions that result in formation of slurries of corn stover at up to 300 g/L using low enzyme loadings (1 to 3 FPU cellulase/g) before the biomass (corn stover) enters the pretreatment step. A team of researchers from Purdue University, Idaho National Laboratory (INL), Forest Concepts, AdvanceBio, Argonne National Laboratory, and DOE BETO have combined their knowledge in agricultural and biological engineering, bioprocess engineering, mechanical engineering, chemical engineering, agricultural economics, materials engineering and enzyme and microbial technology to address the challenge of making lignocellulose flow. This team effort has resulted in the development and validation of conditions that employ low levels of commercial enzyme in an agitated bioreactor to which corn stover pellets are added resulting in formation of slurries at high solids loadings, before pretreatment. This approach overcomes challenges caused by handling of dry, particulate biomass materials at the front end of the biorefinery. The subsequent materials handling issues cause obstruction at pumps, pipes and valves. Formation of high loadings slurries with low yield stress, as reported here, significantly decreases the potential for process interruption and enhances plant operability. Key advances in the knowledge of how slurry formation occurs is reported here and in recently published journal papers. We found that pellets are needed to achieve high solids loading, and that commercial enzymes are effective in forming slurries of corn stover particles from pellets that have not been pretreated. Our work has resulted in models that predict solids behavior for formation of compressed solids and pellets that in turn facilitate slurries made of high concentrations of corn stover particles. A computational model was developed that gives mechanistic insights into properties of particles and mixing process that gives the slurry rheology needed to facilitate pumping. Hence, the corn stover may be pumped into a pretreatment reactor in place of auguring in solids against high pressure which is a root cause of interruptions at the front end of a biorefinery. Subsequent mixing in enzyme and microbial bioreactors results in conversion of lignocellulose to sugars in a biorefinery in agitated bioreactors, with flows in and out of the vessels being less likely to be interrupted due to plugging or materials handling problems. The obtained data coupled to process models, techno-economic assessment (TEA) and Life Cycle Analysis (LCA) were used to assess whether this approach is practical. These results are based on a foundation of laboratory characterization and pilot runs. The NREL biochemical sugar model was utilized to carry out techno-economic analysis of enzyme catalyzed liquefaction followed by enzyme hydrolysis. The minimum sugar selling price was between 17.5 and 18.3 ¢/pound or about the same as calculated by the NREL model for dilute acid pretreatment followed by enzyme hydrolysis. Life cycle analysis (LCA) based on Argonne’s Greet Model showed the enzyme catalyzed route had the lowest greenhouse gas emissions of the three combinations studied (i.e., enzyme, enzyme mimetic, and enzyme + mimetic combined). GHG emissions for enzyme-based corn stover liquefaction step, alone, were about 21 g CO 2 -equivalent/kg of liquefied slurry. We believe this approach will further enhance operability of a pioneer biorefinery, and bring large-scale conversion of lignocellulosic biomass to low carbon footprint biofuels closer to implementation.

09 BIOMASS FUELS↗

SCEPTRE 2.7 User's Guide

Sandia’s Computational Engine for Particle Transport for Radiation Effects (SCEPTRE) is a computer code that solves the linear Boltzmann transport equation, particularly targeting coupled photon-electron problems. It uses unstructured finite element meshes in space, multigroup in energy, and discrete ordinates (Sn) or other methods in angle. SCEPTRE uses an xml-based input file to specify the problem. This report documents the options and syntax of that input file.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗