Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “transport models”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7

Large-database cross-verification and validation of tokamak transport models using baselines for comparison

State-of-the-art 1D transport solvers ASTRA and TRANSP are verified, then validated across a large database of semi-randomly selected, time-dependent DIII-D discharges. Various empirical models are provided as baselines to contextualize the validation figures of merit using statistical hypothesis tests. For predicting plasma temperature profiles, no statistically significant advantage is found for the ASTRA and TRANSP simulators over a baseline empirical (two-parameter) model. For predicting stored energy, a significant advantage is found for the simulators over a baseline empirical model based on confinement time scaling. Uncertainty in the results due to diagnostic and profile fitting uncertainties is approximated and determined to be insignificant due in part to the large quantity of discharges employed in the study. Advantages are discussed for validation methodologies like this one that employ (1) large databases and (2) baselines for comparison that are specific to the intended use-case of the model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Transport model predictions of 225 Ac production cross sections via energetic p, d and α irradiation of 232 Th targets

Monte Carlo transport codes PHITS and MCNP6 were used to calculate the production cross sections of 225,227 Ac, 227,229 Th, 223,225 Ra, and 229,230,231 Pa via the bombardment of a 232 Th target with energetic protons, deuterons, and α-particles. The incident projectile energies ranged between 10 and 800 MeV/nucleon. When possible, the predicted production cross sections were compared with the available experimental data and other predictions. Here, the degree of the codes’ abilities to match the measured data provides a qualitative assessment of the codes’ abilities to predict data from similar, but unmeasured, projectile/target systems. In addition, a comparison between calculated cross sections and data may provide insight into possible improvements in the physics models employed by those transport codes.

223Ra↗

Pore-Scale Transport Effects in Electrochemical CO 2 Reduction on Gold via Coupled Microkinetic-Transport Modeling

A pore-resolved modeling framework is developed to quantify how pore-scale transport affects the intrinsic microkinetics of CO 2 -to-CO on Au. A DFT-informed microkinetic model is coupled self-consistently to a Generalized-Modified Poisson–Nernst–Planck (GMPNP) transport description in a single, electrolyte-filled cylindrical pore, allowing local concentrations and potential to feed back into site-specific reaction rates. FIB-SEM is used to determine pore sizes within realistic electrode materials. Across pore diameters, d p = 10–6000 nm, the surface-averaged CO 2 reduction rate is systematically reduced relative to the ideal microkinetic baseline where mass transport is not accounted for; the effectiveness factor 𝜂 𝑠,CO 2 , which quantifies this ratio, decreases rapidly at more negative potentials and is about 1% near −1.0 V vs SHE due to reactant depletion. Spatial maps reveal pore-bulk alkalization that emerges at higher cathodic bias, with a small, near-wall pH dip due to electrostatic repulsion of hydroxide at the cathode interface. For a fixed aspect ratio L p /d p , narrower pores exhibit larger 𝜂 𝑠,CO 2 by shortening diffusion paths, whereas variations in the aspect ratio L p /d p play a secondary role. A dimensionless analysis (surface/bulk Damköhler numbers) delineates operating regimes. In conclusion, this work offers a concept for incorporating microkinetic models into homogenized porous-electrode models through effectiveness factors and pore-size distribution.

Au-catalyst↗

A higher-order finite element reactive transport model for unstructured and fractured grids

Abstract This work presents a new reactive transport framework that combines a powerful geochemistry engine with advanced numerical methods for flow and transport in subsurface fractured porous media. Specifically, the PhreeqcRM interface (developed by the USGS) is used to take advantage of a large library of equilibrium and kinetic aqueous and fluid-rock reactions, which has been validated by numerous experiments and benchmark studies. Fluid flow is modeled by the Mixed Hybrid Finite Element (FE) method, which provides smooth velocity fields even in highly heterogenous formations with discrete fractures. A multilinear Discontinuous Galerkin FE method is used to solve the multicomponent transport problem. This method is locally mass conserving and its second order convergence significantly reduces numerical dispersion. In terms of thermodynamics, the aqueous phase is considered as a compressible fluid and its properties are derived from a Cubic Plus Association (CPA) equation of state. The new simulator is validated against several benchmark problems (involving, e.g., Fickian and Nernst-Planck diffusion, isotope fractionation, advection-dispersion transport, and rock-fluid reactions) before demonstrating the expanded capabilities offered by the underlying FE foundation, such as high computational efficiency, parallelizability, low numerical dispersion, unstructured 3D gridding, and discrete fraction modeling.

58 GEOSCIENCES↗

Interpretative transport modeling of the WEST boundary plasma: main plasma and light impurities

Understanding impurity transport in tokamak plasmas is crucial to control radiative losses and material migration in future magnetic fusion reactors. In this work we deploy the SolEdge2D-EIRENE code to model the boundary plasma in a WEST discharge, satisfactorily reproducing measurements of both upstream and divertor plasma conditions. Additionally, the spatial distribution of oxygen, studied here as a representative light impurity, is compared to vacuum ultraviolet spectroscopy measurements acquired with an oscillating line of sight. The simulation captures a key feature of the experiment, namely a factor of sime2 higher oxygen brightness in the inner divertor region compared to the outer one. This spatial asymmetry in oxygen concentration is interpreted by analyzing the balance of friction forces and thermal gradient forces that the light impurity exchanges with the main plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SAM Code Improvements for Molten Salt Reactor Transient and Species Transport Modeling

The SAM code is under development and supported by DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. These advanced reactor concepts incorporate novel and improved approaches to achieve safety and economic feasibility. This report summarizes FY24 efforts in addressing the modeling gaps in SAM for molten salt reactor (MSR) applications. These efforts focused on the solver performance related to species transport, usability of the flowing decay heat and delayed neutron precursor capabilities, and modeling gaps related to fission product transport throughout the system.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Thermochemically-informed mass transport model for interdiffusion of U and Zr in irradiated U-Pu-Zr fuel with fission products

A new formulation for redistribution of constituents in metallic U-Pu-Zr nuclear fuel is presented that can incorporate the contributions from fission products. The formulation is based on the thermodynamic driving forces derived from the generalized chemical potential that includes effects of composition and temperature. As a result, the redistribution model can readily account for the composition changes due to the generation of fission products while using only a limited set of transport coefficients. The thermodynamic model for the metallic fuel and thermochemistry solver Thermochimica were coupled with the nuclear fuel performance code BISON to implement the redistribution model. The simulations reproduce an experimentally observed Zr-depletion zone in the mid-radius region of an irradiated fuel slug. The generation of fission products during burnup is shown to have a stabilizing effect on the fuel chemistry, slowing the rate of U-Zr interdiffusion and reducing the size of the Zr-depleted zone. Here, the overall objective of the work is to advance predictive capabilities of fission product behaviour in U-Zr metallic fuel in the context of fuel performance and safety.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Development of a molecularly informed biogeochemical framework for reactive transport modeling of subsurface carbon inventories, transformations and fluxes (Final Report)

The overall objective of the project was to combine new molecular-level characterization strategies with soil carbon flux measurements to develop and evaluate model representations of subsurface carbon cycling. We expanded on existing studies in the East River watershed, Colorado, in collaboration with the Berkeley Lab Watershed Function Scientific Focus Area (SFA), SLAC Groundwater Quality SFA, and Rocky Mountain Biological Laboratory (RMBL) to develop an elevation and vegetation gradient that is now the subject of long-term monitoring by the USGS. To achieve the overall objective, we combined field studies of soil respiration with laboratory analyses, ranging from spectroscopy to incubation studies. This combination of techniques enabled us to develop a new understanding of the drivers of high-elevation soil respiration. In the process, we developed three new modeling approaches that improve our ability to conceptualize and ultimately to represent soil respiration in numerical models. The first approach is a plot-scale transient inverse model that can be used to determine in situ CO 2 production rates from measured concentration profiles and surface fluxes. Application of this method revealed the importance of plant phenology and deep CO 2 production in moderating CO 2 fluxes to the atmosphere. The second modeling approach is a molecular-scale tool that enables spectroscopic and elemental data for carbon speciation to be transformed into functional group abundances, or the ‘SOC-fga model’. This method uniquely enables carbon speciation to be tracked within a reactive transport framework to partition carbon among different pathways and storage zones within the soil. The third modeling tool builds strongly on the previous approaches and captures the microbial processes driving heterotrophic respiration. This ‘dormancy model’ allows the native soil microbial population to respond transiently to the presence or absence of water in order to catalyze carbon respiration. This approach was also compared to the simpler and more widely used first-order model using two experimental datasets with different temporal and spatial resolutions. Our results illustrate that the simpler first order model provides a robust and efficient representation of deep (>1 meter) soil respiration, but that shallow soils, where most respiration occurs, require explicit representation of moisture-dependent activation and dormancy rates. By assessing soil organic carbon turnover at multiple scales, we see a complex array of controls emerge. Atte scale of a hillslope, spatial heterogeneity in soil respiration rates dominates and is uncorrelated with instantaneous soil moisture and plant community. At the profile scale, the balance between plant inputs and water availability is the dominant control. At the microbial to molecular scale, physiological processes associated with carbon use and carbon speciation are important controls. These scale-dependent controls emphasize the need for new modeling approaches that examine their interactions and hierarchies.

54 ENVIRONMENTAL SCIENCES↗

A Stochastic Transport Model for the Cumulative Number of Fissions and Deposited Fission Energy

The stochastic theory of neutron transport is extended to describe the cumulative distribution of fission numbers and deposited fission energy in a multiplying assembly. Solutions for the probability distributions are obtained using analytical approximations and Monte Carlo simulation in lumped geometry and in symmetric homogeneous and heterogeneous spheres. The results show the development of a power-law tail in the steady state fission number and deposited energy distributions when the medium is critical, independent of the fission neutron multiplicity distribution and domain heterogeneity. In contrast, the asymptotic decay is faster than exponential in subcritical media due to rapid chain extinction and in supercritical media due to the increasing probability of chain divergence. Here, a formal asymptotic analysis of the problem in lumped geometry with an arbitrary fission neutron multiplicity confirms the existence of power-law tails at critical.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE CO2 Transport Modeling

Presentation provided during the DOE Panel at the 2024 International Pipeline Conference. Presentation centers on the Smart CO2 Transport-Route Planning Tool, which is currently available for download on EDX.

Romeo, Lucy↗

Electron temperature gradient driven transport model for tokamak plasmas

A new model for electron temperature gradient (ETG) modes is developed as a component of the multi-mode anomalous transport module [Rafiq et al., Phys Plasmas 20, 032506 (2013)] to predict a time-dependent electron temperature profile in conventional and low aspect ratio tokamaks. This model is based on two-fluid equations that govern the dynamics of low-frequency short- and long-wavelength electromagnetic toroidal ETG driven drift modes. A low collisionality NSTX discharge is used to scan the plasma parameter dependence on the ETG real frequency, growth rate, and electron thermal diffusivity. Electron thermal transport is discovered in the deep core region where modes are more electromagnetic in nature. Several previously reported gyrokinetic trends are reproduced, including the dependencies of density gradients, magnetic shear, β and gradient of β (β'), collisionality, safety factor, and toroidicity, where β is the ratio of the plasma pressure to the magnetic pressure. Furthermore, the electron heat diffusivity associated with the ETG mode is discovered to be on a scale consistent with the experimental diffusivity determined by power balance analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Reactive Transport Modeling of Mineral Precipitation and Carbon Trapping in Discrete Fracture Networks

In this study we use numerical experiments to analyze reactive flow and transport behavior in discrete intersecting fracture networks, focusing on (a) how reaction-induced changes in physical and chemical properties affect flow connectivity and (b) how fracture networks developed in the Earth's critical zone contribute to carbon sequestration via mineral weathering reactions. In the first part of the study, we used two-dimensional reactive flow and transport simulations to analyze the impacts of mixing in a natural discrete fracture network. We concluded that reaction-induced changes can substantially alter the flow connectivity, especially at fracture intersections. The second set of simulations considered the problem of natural weathering of fractured mafic and ultramafic rocks in the partially saturated Earth's critical zone as a function of infiltration rates, fracture permeability, and partially saturated flow parameters. As a model system, we considered an incongruent reaction network with dissolution of forsterite and precipitation of magnesite. The behavior is complex in terms of the rate-controlling processes because of the multicomponent nature of the system as shown by the grid Peclet number: the CO 2 behavior is gas diffusion-controlled in the partially saturated zone, while the rate of water flow via the Damkӧhler number controls Mg 2+ transport through the fracture network. The amounts of carbon that can be trapped are modest, but the naturally fractured domain considered here provides a useful “base case” against which various engineered solutions can be compared.

58 GEOSCIENCES↗

Electron Temperature Gradient Driven Transport Model for Tokamak Plasmas

A new model for electron temperature gradient (ETG) modes is developed as a component of the Multi-Mode anomalous transport module [T. Rafiq \textit{et al.,} Phys Plasmas \textbf{20}, 032506 (2013)] to predict a time dependent electron temperature profile in conventional and low aspect ratio tokamaks. This model is based on two-fluid equations that govern the dynamics of low-frequency short- and long-wavelength electromagnetic toroidal ETG driven drift modes. A low collisionality NSTX discharge is used to scan the plasma parameter dependence on the ETG real frequency, growth rate, and electron thermal diffusivity. Electron thermal transport is discovered in the deep core region where modes are more electromagnetic in nature. Several previously reported gyrokinetic trends are reproduced, including the dependencies of density gradients, magnetic shear, $\beta$ and gradient of $\beta$ $(\betap)$, collisionality, safety factor, and toroidicity, where $\beta$ is the ratio of plasma pressure to the magnetic pressure. The electron heat diffusivity associated with the ETG mode is discovered to be on a scale consistent with the experimental diffusivity determined by power balance analysis.

ETG↗

Recommendations for Updating Liquid Discharged Inventory and Transport Modeling Parameters for Cumulative Impacts Evaluation of Hexavalent Chromium in the 200 West Area

The purpose of this environmental calculation file (ECF) is to document information regarding hexavalent chromium (Cr(VI)) inventory discharged in 200 West Area at the Hanford Site and provide data to support predictive transport through the vadose zone and saturated zone for modeling efforts. This document provides a focused evaluation of historical waste stream data and studies to develop estimates of Cr(VI) inventory, discharge fractions, and transport parameters for the 200 West Area waste sites and tank farms during discharge events and for long-term contaminant releases.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Experimental validation of a high fidelity Monte Carlo neutron transport model of the MIT graphite exponential pile

High-fidelity modeling and simulation were performed for the MIT graphite exponential pile (MGEP) using Monte Carlo neutron transport codes OpenMC and MCNP, and the results were validated by experimental data. The MGEP is being used as the test bed for the design of an autonomous control system for the pile's neutron flux distribution. The main contribution of this work is to generate the training data sets of neutron flux distributions with different locations of control rods that perturb the neutron flux profiles. First, code -to-code cross verification between OpenMC and MCNP was performed to ensure consistency of the numerical modeling within statistical uncertainties. To validate the accuracy of this high-fidelity model, a series of neutron flux measurements were conducted using a Helium-3 (He-3) neutron detector on a mobile platform that is placed inside the pile. Second, the neutron flux profiles were measured in four vertical layers of interest, and compared to the corresponding simulation results. The comparison results shows that the root mean square error is less than 2.5% in the two upper layers, and less than 4.5% in all four measured layers. Here the results validated the accuracy of the modeling and simulation. Finally, the relative change of the neutron flux profiles from moving control rods was analyzed, which identified the layer that has the best sensitivity regarding the control rods movements. Thus, this work identified and provided training data sets of both simulated and experimental neutron flux profiles in the most sensitive layer, paving the path forward to the real-time experimental demonstration of the autonomous control system.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A radioisotope - enabled reactive transport model for deep vadose zone carbon

In mountainous regions, which constitute the principle source of recharge to major rivers and regional aquifers, infiltration occurs through fractured, partially saturated, weathered bedrock that acts as a boundary layer between saturated aquifers and surface soil. Commonly this deep vadose zone (DVZ) is many meters thick, and yet its role in regulating the generation, retention and mobility of reactive solutes, including nutrients, contaminants and weathering products, is largely unknown. In particular, many of the key reactions that drive the formation of the weathered DVZ and the quality of water moving through it are redox processes, regulated by the availability of organic carbon and oxygen below the soil layer. The role of the DVZ is thus also poorly constrained in the context of carbon stocks and mobility, particularly in lithologies that are naturally high in organic carbon, such as shales. The overarching hypothesis of this study is that upland regions developed in geologic settings with abundant petrogenic carbon store and actively cycle carbon in the weathered DVZ below the soil and above the water table at rates that are significant and currently unconstrained. In order to quantify this cycling, the current study combines novel instrumentation techniques allowing new direct sampling of DVZ systems with advanced numerical reactive transport simulations of carbon transport and transformation. Critically, these simulations will explicitly treat the three isotopes of carbon (the abundant 12C, the stable rare 13C and the radioactive 14C) in a unified framework, thus clearly parsing between the contributions of modern surface derived carbon and lithologic carbon sources in integrated measurements of fluid and gas phase fluxes. This novel model capability will be applied to test the role of DVZ carbon cycling as a regulator of water quality and geological weathering in two complementary field sites both located in organic carbon rich shale lithologies. The first is the Eel River Critical Zone Observatory (ERCZO) in Mendocino County, California, and the second is the Lawrence Berkeley National Laboratory Watershed Function Scientific Focus Area (SFA) in the East River watershed, near Crested Butte, Colorado. At the ERCZO, a novel vadose zone monitoring system has been installed in a 20 m thick, partially saturated, weathered shale hillslope, and preliminary data already indicate substantial CO2 flux generated many meters below the soil surface. At the SFA field site, an instrumented hillslope transect indicates a more complex multi-dimensional fluid and solute transport regime, which will serve as a key test of the calibrated models. Collectively, this project will advance understanding of the cycling of carbon belowground and in relation to transport pathways across the poorly constrained DVZ characteristic of primary water recharge areas. The key product of this work will be enhanced isotope simulation capabilities that are robust and publicly available for application across a broad diversity of systems.

58 GEOSCIENCES↗

Toward a high-fidelity tritium transport modeling for retention and permeation experiments

We report Tritium Migration Analysis Program version 8 (TMAP8), the latest version of TMAP, was developed within the framework of the Multiphysics Object-Oriented Simulation Environment (MOOSE). Created at Idaho National Laboratory (INL), MOOSE is an open-source, dimension-agnostic, fully coupled, and fully implicit multiphysics platform featuring massively parallel computation capabilities. Using TMAP8, tritium transport in a divertor monoblock was analyzed to elucidate the effects of pulsed operation (up to fifty 1,600 s plasma discharge and cool-down cycles) on the tritium in-vessel inventory source term and ex-vessel release term (i.e., tritium retention and permeation) for safety analysis. With its built-in Message Passing Interface capability, TMAP8 can, in under 2 h, simulate tritium transport in three different layered materials (i.e., tungsten, copper, and copper-chromium-zirconium alloy) in 2D geometry, using a single device/computer with 10 cores. The MOOSE-based TMAP8 code can leverage other MOOSE tools developed under the Nuclear Energy Advanced Modeling and Simulation program to perform tritium and thermal transport in complex geometries and multiphysics environments. And via its massively parallel computation, MOOSE will enable the fusion pilot plant designers to conduct high-fidelity multiphysics modeling for the design of the divertor and blanket systems as well as for the safety analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Thermochemically-Informed Mass Transport Model for Zr in U-Zr Fuel

Recent improvements to the coupled Thermochimica-MOOSE/BISON code system have enabled efficient calculations of species transport based on direct evaluation of composition and temperature dependent chemical potentials of the species. This presents an alternative to the traditional approach to species transport in nuclear fuels, which has been to employ a diffusion formulation that combines concentration-gradient driven Fickian diffusion with a Soret term based on a heat of transport fit to experimental data. Here we describe the application of the coupled code system to the diffusion of Zr in U-Zr metallic fuel. New classes implemented in BISON to solve this problem are documented. The Zr concentration profile after 50 years of diffusion is found to be strongly dependent on the assumptions made pertaining how to mobility is calculated in multi-phase regions of the fuel element. Two assumptions are compared (simple averaging of mobilities and using the majority phase mobility), and good qualitative agreement with experimental measurements is obtained using the majority phase assumption.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗