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DOE OSTI2021

Transport Upscaling under Flow Heterogeneity and Matrix-Diffusion in Three-Dimensional Discrete Fracture Networks

For this work, we investigate the combined effects of network scale flow variability and retention due to matrix-diffusion on the scaling behavior of transport through fractured media. Two of the principal mechanisms controlling the transport of solutes through fractured low-permeability media are broad distributions of flow velocities and retention times in the solid matrix. We study the relative impact of these two processes under different initial conditions using a set of three-dimensional discrete fracture network simulations. We use these simulations to develop and calibrate an upscaled continuous time random walk (CTRW) approach for advective transport based on an Ornstein-Uhlenbeck model for the particle velocities that accounts for the fracture-matrix coupling using a compound Poisson process. This CTRW model can be conditioned on the initial solute distribution and allows to observe late-time scaling behavior at distances beyond what is feasible to observe using high-fidelity direct numerical simulations. We determine that the initial distribution of particles leads to marked differences in the persistent long-term scale behavior in the solute travel time distributions, even those undergoing retention due to matrix diffusion through implementation and analysis of the model.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1990

Coupled effects of conduction in the crystal and thermo-solutal convection in a rectangular inclined enclosure

To date modeling of crystal growth of optoelectronic materials using Physical Vapor Transport has been limited to the study of the fluid phase. To achieve it, the equations of coupled heat, mass and momentum transfer in the gas have to be solved. The first objective of this study is to examine the effect of heat conduction in the crystal on the fluid flow in the neighborhood of the interface. Heat transfer boundary conditions on both interfaces were modified to take into account the additional heat flux between gas and solid. It is proved that heat conduction does not affect the fluid flow. In the presence of gravity, density gradients in the fluid phase generate convection responsible for the problem of a nonplanar growth of the interface. The second objective is to study systematically under one-g the different possible flows in order to solve this problem. Depending on the parameters, a diffusive mode and three convective modes (thermal, solutal and thermo-solutal) are observed. The competition between thermal and solutal convections leads to a mathematical condition which can be used to achieve a planar growth. It is proven that, under the physical conditions chosen, this mathematical condition cannot be thermodynamically satisfied.

Mennetrier, Christophe↗

DOE OSTI2025

Reference solutions for linear radiation transport: the Hohlraum and Lattice Benchmarks

Radiation transport describes the propagation of energetic particles through space as they interact with a surrounding material medium. In a kinetic description, radiation transport is modeled by a radiation transport equation (RTE) that prescribes the density of the radiation in position-momentum phase space. The purpose of this dataset is to provide highly resolved solutions to two benchmark problems. These two benchmarks do not possess exact solutions; moreover, the construction of a manufactured solution may require a non-physical source that is not desirable, especially if it spoils the physical nature of the solution. Thus the goal of this computational study is to provide a highly resolved reference solution for testing newer, more cost efficient methods that are currently being developed in the research community.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Heated Supersonic Axisymmetric Jet Cases for the NASA Turbulence Modeling Resource

This paper will describe three new supersonic jet cases for the NASA Turbulence Modeling Resource (TMR). These cases were taken from the 6th AIAA Propulsion Aerodynamics Workshop (PAW) nozzle test problem, which utilized data taken at NASA GRC consisting of non-intrusive measurements of jet plume velocities and temperatures, including both mean values and turbulence statistics. The three jet cases all used a Mach 1.63 axisymmetric nozzle: A heated jet for each at on-design conditions, a temperature-matched on-design condition at Mach 1.63, and an off-design heated condition for the Mach 1.63 nozzle. Computational fluid dynamics (CFD) solutions are obtained using three established Reynolds-averaged Navier-Stokes (RANS) codes: Wind-US, FUN3D, and Vulcan, all using the Menter Shear Stress Transport (SST) k-ω turbulence model. The NASA TMR requires at least two CFD codes yielding essentially identical results to certify that the approaches are verified, that is - providing solutions that may not necessarily provide close comparisons with experimental data, but solve the posed CFD equations as intended.

nozzle↗

DOE OSTI2024

Groundwater Circulation Within the Mountain Block: Combining Flow and Transport Models With Magnetotelluric Observations to Untangle Its Nested Nature

Abstract Mountains are vital water sources for humans and ecosystems, continuously replenishing lowland aquifers through surface runoff and mountain recharge. Quantifying these fluxes and their relative importance is essential for sustainable water resource management. However, our mechanistic understanding of the flow and transport processes determining the connection between the mountain block and the basin aquifer remains limited. Traditional conceptualizations assume groundwater circulation within the mountain block is predominantly shallow. This view neglects the role of deep groundwater flowpaths significantly contributing to the water, solute, and energy budgets. Overcoming these limitations requires a holistic characterization of the multiscale nature of groundwater flow along the mountain‐to‐valley continuum. As a proof‐of‐concept, we use a coupled groundwater flow and transport model to design a series of numerical experiments that explore the role of geology, topography, and weathering rates in groundwater circulation and their resulting resistivity patterns. Our results show that accumulating solutes near stagnation zones create contrasting electrical resistivity patterns that separate local, intermediate, and regional flow cells, presenting a target for magnetotelluric observations. To demonstrate the sensitivity of magnetotelluric data to features in our resistivity models, we use the MARE2DEM electromagnetic modeling code to perform forward and inverse simulations. This study highlights the potential of magnetotelluric surveys to image the resistivity structure resulting from multiscale groundwater circulation through relatively impervious crystalline basement rocks in mountainous terrains. This capability could change our understanding of the critical zone, offering a holistic perspective that includes deep groundwater circulation and its role in conveying solutes and energy.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Influence of physical and chemical hydrology on bioremediation of a U-contaminated aquifer informed by reactive transport modeling incorporating 238 U/ 235 U ratios

Microbially-catalyzed reductive immobilization of aqueous uranium (U) as a solid phase has been proposed as a U remediation technique. Both laboratory and field experiments have demonstrated that this reduction reaction alters the 238 U/ 235 U ratio, producing a 238 U-enriched U(IV) solid. In contrast, other major U reactive transport processes fractionate these isotopes much less. This suggests the potential to quantify the extent of bioreduction occurring in groundwater containing U using the 238 U/ 235 U ratio, which would substantially improve upon current practices largely relying on U concentration measurements alone. Current reactive transport models for uranium dynamics include only concentration measurements, which are strongly influenced by highly coupled reactive transformation and aqueous transport processes. The complex physical and chemical behavior of U potentially compromises such quantitative analysis of U storage and release. Here we report the first numerical reactive transport model which explicitly incorporates variations in the 238 U/ 235 U ratio of U and demonstrates improved interpretation of the principal chemical reactions and groundwater transport processes affecting the subsurface mobility and distribution of this widespread contaminant. Recent U bioreduction studies performed in a contaminated aquifer in Rifle, Colorado, USA applied Rayleigh distillation models to interpret U stable isotope fractionation observed as a result of acetate amendment. These simplified models were unable to resolve the spatiotemporal pattern of U isotope fractionation recorded in the aqueous solutes. Here, we employ the multi-component, isotope-enabled CrunchTope reactive transport software to interpret these measured U isotope ratios, and demonstrate accurate reproduction of observed trends in both geochemistry and 238 U/ 235 U ratios for two consecutive years of field experiments. Overall, our results indicate that accurately modeling both the U concentration and isotope ratio distributions greatly constrains the parameter space of the model. We find that the transport properties of U in the Rifle aquifer are governed by the presence of low-permeability regions, which the isotopes are uniquely sensitive to. When U reduction is spatially constrained by these low-permeability regions, the shift in the 238 U/ 235 U ratio becomes more muted. Accurate modeling of observed U isotope ratios thus provides a powerful means to better understand bioremediation, and the current study serves to advance the application of this novel method.

238U/235U↗

DOE OSTI2024

Bespoke Liquid/Liquid Interfaces (Final Technical Report)

The goal of DE-SC0001815 was to advance the basic science of liquid:liquid interface formation, to develop a deeper understanding of the mechanisms of phase separation and the essential relationships between solution composition, organization and dynamics that underlie the kinetic regime of solvent extraction. This included learning how interfacial organization and dynamics alters the properties of the primary coordination sphere of ions and the free energy of transport of ions complexes across a phase boundary. We relied primarily upon classical molecular dynamics studies to determine the equilibrium ensembles of these complex systems, but also utilized ab-initio MD and cluster-based density functional theory (DFT) calculations when more detailed investigation of the electronic structure was needed. We continued development of graph-theory based analyses to elucidate hierarchical correlations and expanded into geometric topology methods to quantify the collectively organized structures that can organize at a liquid/liquid interface during solute transport. One of the main conclusions was from the observation of two distinct mechanisms for solute transport - those that derive from amplifications of interfacial heterogeneity and surface roughness, and those wherein surface roughness has been dampened and instead collectively organized macrostructures work to bring solutes into the organic phase. It was our aim to create a concrete chemical model of the underlying driving forces behind interfacial primary and secondary structure formation and to map out the energetic features of solute transport so that tailored liquid/liquid can be developed that have characteristic kinetic features associated with mass transport.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1993

Transport methods and interactions for space radiations

This report presents a brief history leading to the involvement of the Langley Research Center of the National Aeronautics and Space Administration (NASA) in space-radiation physics and protection. Indeed, a relatively complete summary of technical capability as of the summer of 1990 is given. The Boltzmann equations for coupled ionic and neutronic fields are presented and inversion techniques for the Boltzmann operator are discussed. Errors generated by the straight ahead approximation are derived and are shown to be negligible for most problems of space-radiation protection. A decoupling of projectile propagation from the target fields greatly simplifies the Boltzmann equations and allows an analytic solution of the target fragment transport. Analytic and numerical methods of solving the projectile transport equations are discussed. The nuclear physics underlying the coefficients in the Boltzmann equation is discussed. A coupled-channel optical model is found as a consequence of the loose binding of nuclear matter and closure of the nuclear states in high-energy reactions. Transport solutions with the developed data base are used with laboratory experiments to validate both the transport code and the data base. Numerical benchmarks and comparison with Monte Carlo calculations are also used for code validation.

Wilson, John W.↗

NASA NTRS2002

Monte Carlo transport model comparison with 1A GeV accelerated iron experiment: heavy-ion shielding evaluation of NASA space flight-crew foodstuff

Deep-space manned flight as a reality depends on a viable solution to the radiation problem. Both acute and chronic radiation health threats are known to exist, with solar particle events as an example of the former and galactic cosmic rays (GCR) of the latter. In this experiment Iron ions of 1A GeV are used to simulate GCR and to determine the secondary radiation field created as the GCR-like particles interact with a thick target. A NASA prepared food pantry locker was subjected to the iron beam and the secondary fluence recorded. A modified version of the Monte Carlo heavy ion transport code developed by Zeitlin at LBNL is compared with experimental fluence. The foodstuff is modeled as mixed nuts as defined by the 71st edition of the Chemical Rubber Company (CRC) Handbook of Physics and Chemistry. The results indicate a good agreement between the experimental data and the model. The agreement between model and experiment is determined using a linear fit to ordered pairs of data. The intercept is forced to zero. The slope fit is 0.825 and the R2 value is 0.429 over the resolved fluence region. The removal of an outlier, Z=14, gives values of 0.888 and 0.705 for slope and R2 respectively. c2002 COSPAR. Published by Elsevier Science Ltd. All rights reserved.

NASA Discipline Radiation Health↗

DOE OSTI2024

DiscoFluxM version 1.x

DiscoFluxM is software for modeling the deformation behavior of crystalline materials within the third-party finite-element based software, MOOSE. The software enables full-field crystal plasticity finite element simulations of deformation processes of metals and other crystalline materials. DiscoFluxM is an implementation of the DiscoFlux theoretical and algorithmic framework for coupling single-crystal plasticity with dislocation transport. The continuum mesoscale modeling framework is founded upon a nonlocal dislocation-density based crystal plasticity theory. The nonlocal theory couples continuum dislocation transport with an otherwise spatially-local single-crystal model employing nonlinear thermoelasticity and crystallographic plasticity. Dislocation transport is modeled by enforcing dislocation conservation at a slip-system level through the solution of advection-diffusion equations. The configuration of geometrically necessary dislocation density gives rise to a back-stress that inhibits or accentuates the flow of dislocations.

Luscher, Darby↗

NASA NTRS1976

Mathematical model of one-man air revitalization system

A mathematical model was developed for simulating the steady state performance in electrochemical CO2 concentrators which utilize (NMe4)2 CO3 (aq.) electrolyte. This electrolyte, which accommodates a wide range of air relative humidity, is most suitable for one-man air revitalization systems. The model is based on the solution of coupled nonlinear ordinary differential equations derived from mass transport and rate equations for the processes which take place in the cell. The boundary conditions are obtained by solving the mass and energy transport equations. A shooting method is used to solve the differential equations.

Source record↗

NASA NTRS1997

Numerical Modeling of HgCdTe Solidification: Effects of Phase Diagram, Double-Diffusion Convection and Microgravity Level

Melt convection, along with species diffusion and segregation on the solidification interface are the primary factors responsible for species redistribution during HgCdTe crystal growth from the melt. As no direct information about convection velocity is available, numerical modeling is a logical approach to estimate convection. Furthermore influence of microgravity level, double-diffusion and material properties should be taken into account. In the present study, HgCdTe is considered as a binary alloy with melting temperature available from a phase diagram. The numerical model of convection and solidification of binary alloy is based on the general equations of heat and mass transfer in two-dimensional region. Mathematical modeling of binary alloy solidification is still a challenging numericial problem. A Rigorous mathematical approach to this problem is available only when convection is not considered at all. The proposed numerical model was developed using the finite element code FIDAP. In the present study, the numerical model is used to consider thermal, solutal convection and a double diffusion source of mass transport.

Bune, Andris V.↗

DOE OSTI2024

Los Angeles 100% Clean Energy Equity Strategies

The National Renewable Energy Laboratory and Los Angeles Department of Water and Power set out to identify strategies to improve equity in LA's transition to 100% clean energy. Through social science research, NREL summarized underserved community member challenges and solutions from listening sessions and community-based organizations. NREL modeled future scenarios for solar, transportation electrification, rates, building technologies, and the distribution grid to identify strategies that improved community-prioritized equity metrics. Findings provide specific strategies relevant for LA and elsewhere to improve equity and affordability in achieving 100% clean energy.

100% clean energy↗

NASA NTRS1977

Analytical study of laser supported combustion waves in hydrogen

A one-dimensional energy equation, with constant pressure and area, was used to model the LSC wave. This equation balances convection, conduction, laser energy absorption, radiation energy loss and radiation energy transport. Solutions of this energy equation were obtained to give profiles of temperature and other properties, as well as the relation between laser intensity and mass flux through the wave. The flow through the LSC wave was then conducted through a variable pressure, variable area streamtube to accelerate it to high speed, with the propulsion application in mind. A numerical method for coupling the LSC wave model to the streamtube flow was developed, and a sample calculation was performed. The result shows that 42% of the laser power has been radiated away by the time the gas reaches the throat. It was concluded that in the radially confined flows of interest for propulsion applications, transverse velocities would be less important than in the unconfined flows where air experiments have been conducted.

Kemp, N. H.↗

DOE OSTI2021

A consistent and conservative volume distribution algorithm and its applications to multiphase flows using Phase-Field models

In the present study, the multiphase volume distribution problem, where there can be an arbitrary number of phases, is addressed using a consistent and conservative volume distribution algorithm. The proposed algorithm satisfies the summation constraint, the conservation constraint, and the consistency of reduction. The first application of the volume distribution algorithm is to determine the Lagrange multipliers in multiphase Phase-Field models that enforce the mass conservation, and a multiphase conservative Allen-Cahn model that satisfies the consistency of reduction is developed. A corresponding consistent and conservative numerical scheme is developed for the model. The multiphase conservative Allen-Cahn model has a better ability than the multiphase Cahn-Hilliard model to preserve under-resolved structures. The second application is to develop a numerical procedure, called the boundedness mapping, to map the order parameters, obtained numerically from a multiphase model, into their physical interval, and at the same time to preserve the physical properties of the order parameters. Along with the consistent and conservative schemes for the multiphase Phase-Field models, the numerical solutions of the order parameters are reduction consistent, conservative, and bounded, which are theoretically analyzed and numerically validated. Then, the multiphase Phase-Field models are coupled with the momentum equation by satisfying the consistency of mass conservation and the consistency of mass and momentum transport, thanks to the consistent formulation. Finally, it is demonstrated that the proposed model and scheme converge to the sharp-interface solution and are capable of capturing the complicated multiphase dynamics even when there is a large density and/or viscosity ratio.

42 ENGINEERING↗

NASA NTRS2002

Spray and High-Pressure Flow Computations in the National Combustion Code (NCC) Improved

Sprays occur in a wide variety of industrial and power applications and in materials processing. A liquid spray is a two-phase flow with a gas as the continuous phase and a liquid as the dispersed phase in the form of droplets or ligaments. The interactions between the two phases--which are coupled through exchanges of mass, momentum, and energy--can occur in different ways at disparate time and length scales involving various thermal, mass, and fluid dynamic factors. An understanding of the flow, combustion, and thermal properties of a rapidly vaporizing spray requires careful modeling of the ratecontrolling processes associated with turbulent transport, mixing, chemical kinetics, evaporation, and spreading rates of the spray, among many other factors. With the aim of developing an efficient solution procedure for use in multidimensional combustor modeling, researchers at the NASA Glenn Research Center have advanced the state-of-the-art in spray computations in several important ways.

Raju, Manthena S.↗

NASA NTRS1996

Micro and Macro Segregation in Alloys Solidifying with Equiaxed Morphology

To understand macro segregation formation in Al-Cu alloys, experiments were run under terrestrial gravity (1g) and under low gravity during parabolic flights (10(exp -2) g). Alloys of two different compositions (2% and 5% Cu) were solidified at two different cooling rates. Systematic microscopic and SEM observations produced microstructural and segregation maps for all samples. These maps may be used as benchmark experiments for validation of microstructure evolution and segregation models. As expected, the macro segregation maps are very complex. When segregation was measured along the central axis of the sample, the highest macro segregation for samples solidified at 1g was obtained for the lowest cooling rate. This behavior is attributed to the longer time available for natural convection and shrinkage flow to affect solute redistribution. In samples solidified under low-g, the highest macro-segregation was obtained at the highest cooling rate. In general, low-gravity solidification resulted in less segregation. To explain the experimental findings, an analytical (Flemings-Nereo) and a numerical model were used. For the numerical model, the continuum formulation was employed to describe the macroscopic transports of mass, energy, and momentum, associated with the microscopic transport phenomena, for a two-phase system. The model proposed considers that liquid flow is driven by thermal and solutal buoyancy, and by solidification shrinkage. The Flemings-Nereo model explains well macro segregation in the initial stages of low-gravity segregation. The numerical model can describe the complex macro segregation pattern and the differences between low- and high-gravity solidification.

Stefanescu, Doru M.↗

DOE OSTI2020

A GPU-based 2D shallow water quality model

In this paper, a 2D shallow water flow solver integrated with a water quality model is presented. The interaction between the main water quality constituents included is based on the Water Quality Analysis Simulation Program. Efficiency is achieved by computing with a combination of a Central Processing Unit (CPU) and a Graphics Processing Unit (GPU) device. This technique is intended to provide robust and accurate simulations with high computation speedups with respect to a single-core CPU in real events. The proposed numerical model is evaluated in cases that include the transport and reaction of water quality components over irregular bed topography and dry–wet fronts, verifying that the numerical solution in these situations conserves the required properties (C-property and positivity). The model can operate in any steady or unsteady form allowing an efficient assessment of the environmental impact of water flows. The field data from an unsteady river reach test case are used to show that the model is capable of predicting the measured temporal distribution of dissolved oxygen and water temperature, proving the robustness and computational efficiency of the model, even in the presence of noisy signals such as wind speed.

54 ENVIRONMENTAL SCIENCES↗