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At least 145 records · Page 8

Implicit full-F simulations of neoclassical ion transport

The development of implicit time integration capabilities for axisymmetric full-F continuum simulations of ion neoclassical transport is reported. The approach involves the implicit treatment of the gyrokinetic Vlasov equation coupled to the nonlinear Fokker–Planck collision model in the long-wavelength limit approximation. To facilitate implicit simulations, advanced preconditioning of individual physics operators is developed, and a global multi-physics preconditioner is constructed by adopting an operator splitting methodology. The algorithm is implemented in the finite-volume code COGENT and is applied to study neoclassical transport properties for both the main ion species and the lithium impurity species in the closed-field-line region of the LTX- β tokamak. The implicit COGENT simulations elucidate the role of non-local transport effects, while demonstrating substantial speedup over the corresponding explicit approach.

Dorf, Mikhail [Lawrence Livermore National Laborat↗

High Performance Adaptive Physics Refinement to Enable Large-Scale Tracking of Cancer Cell Trajectory

The ability to track simulated cancer cells through the circulatory system, important for developing a mechanistic understanding of metastatic spread, pushes the limits of today's supercomputers by requiring the simulation of large fluid volumes at cellular-scale resolution. To overcome this challenge, we introduce a new adaptive physics refinement (APR) method that captures cellular-scale interaction across large domains and leverages a hybrid CPU-GPU approach to maximize performance. Through algorithmic advances that integrate multi-physics and multi-resolution models, we establish a finely resolved window with explicitly modeled cells coupled to a coarsely resolved bulk fluid domain. In this work we present multiple validations of the APR framework by comparing against fully resolved fluid-structure interaction methods and employ techniques, such as latency hiding and maximizing memory bandwidth, to effectively utilize heterogeneous node architectures. Collectively, these computational developments and performance optimizations provide a robust and scalable framework to enable system-level simulations of cancer cell transport.

59 BASIC BIOLOGICAL SCIENCES↗

The Method of Finite Averages

The Method of Finite Averages (MoFA) is a rigorous multiscale modeling methodology for efficiently modeling multi-physical phenomena in heterogeneous porous media. The code developed in this project aims to perform the numerical calculations required to formulate, implement, and verify MoFA models for Earth and Energy systems (i.e., model verification refers to performing fully-resolved simulations of the systems and comparing their results to those of the models). In general, MoFA transforms partial differential equations (PDEs) describing the fine-scale physics of a system into coupled ordinary differential equations (ODEs)---in time---that describe the coarse-scale---or "average"---physical behaviors of the system. This transformation significantly expedites system simulation, as the coarse-scale ODEs involve vastly fewer degrees of freedom than the fine-scale PDEs. The code developed under this project will allow users to 1.) generate system geometries and numerical meshes, 2.) solve the PDE and ODE systems required for MoFA model formulation and implementation, 3.) solve the PDE systems required to obtain fully-resolved simulation results for model verification, and 4.) compare and plot results (e.g., the model and fully-resolved simulation solutions, the error between the solutions, etc.).

Pietrzyk, KyleM [Lawrence Livermore National Labor↗

MCS solutions for the TVA Watts Bar Unit 1 multi-physics depletion benchmark

The high-fidelity solution for exercises 1-3 of the recently developed TVA Watts Bar Unit 1 multi-physics and multi-cycle depletion benchmark using MCS was coupled with two different thermal-hydraulics (TH) codes: TH1D and COBRA-TF (CTF), and their solutions were compared. The solutions from MCS/CTF and MCS/TH1D for typical Pressurized Water Reactor (PWR) problems are quite close. And to evaluate MCS solutions for the benchmark, their results were also compared against measured data as well as publicly available high-fidelity solutions. The MCS criticality solutions at Hot Zero Power (HZP) deviate within 50 pcm against the reference solutions. While for the critical boron concentration (CBC) search calculations, the difference on the MCS calculated CBC is about 7 ppm, and the root-mean-squared (RMS) errors for the assembly power distribution and outlet coolant temperature are less than 0.5% and 1 Celsius degree respectively. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Engineering scale molten salt corrosion and chemistry code development

A new engineering scale transport code Mole is described. Mole was developed using the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework for solving species transport problems in flowing liquid. It is applied to leaching of Cr from alloys into molten salts part a of a multi-physics, multi-scale approach for coupling chemistry with mechanical behavior modeling. Demonstrations of the leaching phenomenon were benchmarked to experimental data provided by the Molten Salt Reactor campaign and the results are presented.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

IC Report for project “Developing nonlinear laser-plasma instability models for high-fidelity, multi-physics simulation capability for ICF/HED” [Slides]

We’ve achieved our technical goals: (1) Perform large-scale kinetic simulations of SRS and CBET a range of plasma and laser conditions; (2) Develop a new $\delta f$-Gaussian-mixture algorithm to represent non-Maxwellian distribution functions from particle trapping and time-dependent plasma response; (3) Develop physics-based preliminary nonlinear LPI models for coupling to LRT/ Mazinisin and AMP; and (4) Begin implementation of LPI sub-grid models into Mazinisin.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A multi-Physics Experiment for Low-Yield Nuclear Explosion Monitoring

A series of multi-physics experiments, referred to as Physics Experiment 1 (PE1) is underway at the United States’ Nevada National Security Site (NNSS). The PE1 series includes detonations of three underground chemical explosions in P-tunnel, with fully coupled (PE1 A), partially decoupled (PE1 D L ), and fully decoupled (PE1 B) emplacements. Canisters with gas tracers are imbedded in the explosives, and the tracers are released when the canister is destroyed by the detonation. A dedicated electromagnetic (EM) experiment (EMX) generates well-characterized EM signals at an underground location near the chemical explosive experiments. A series of atmospheric experiments (METEX, REACT, and METREX) release smoke and radioactive tracers around Aqueduct Mesa to test gas transport in complex topography. Each of the chemical explosive experiments includes a network of sensors to record seismic, acoustic, and electromagnetic waves, measurement of atmospheric conditions, and air sample collection for measurement of tracer concentration. EMX records EM signals underground and on the surface of Aqueduct Mesa. METEX, REACT, and METREX include measurement of atmospheric condition, as well as tracking smoke releases. REACT and METREX add low-level radioactive gas tracers to the atmospheric releases.

58 GEOSCIENCES↗

Developing nonlinear laser-plasma instability models for high-fidelity, multi-physics simulation capability for ICF/HED (IC Report) [Slides]

Modeling nonlinear effects of laser plasma instabilities (LPI) is critically important for ICF/HED experiments. Our project has the following goals: • Develop physics-based nonlinear LPI models using PIC simulations • Couple the nonlinear LPI effects to macroscopic modeling of ICF/HED exp. through laser ray-tracing (LRT).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are identifying hidden geothermal resources in the USA and designing profitable enhanced geothermal systems (EGS). Many non-obvious processes and parameters could characterize geothermal resources and could control the ultimate energy potential of geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize geothermal resources, but this data is sparse and multi-scale. This has hindered attempts to leverage the datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) give promise to overcome these issues. Modern ML methods and tools can (1) analyze large datasets, (2) assimilate model ensembles that include a multitude of inputs and outputs, (3) process sparse datasets, (4) perform transfer learning between sites with different data quality, (5) extract hidden geothermal signatures from field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. In this work, we implement ML-based geothermal exploration and an enhanced geothermal systems (EGS) design tool to achieve the above goals. Our exploration tool is GeoThermalCloud (GTC) EGS design tool is GeoDT-ML. GTC (github.com/SmartTensors/GeoThermalCloud.jl) utilizes a LANL unsupervised ML platform called SmartTensors (https://tensors.lanl.gov/) to automate data analyses and interpretations by extracting hidden signatures to identify geothermal prospects. It enables the identification of critical measurements needed to identify geothermal resource signatures. GeoDT-ML (github.com/SmartTensors/GeoThermalCloud.jl/tree/master/) adds coupling to GeoDT (https://github.com/GeoDesignTool/GeoDT.git) for stochastic EGS design optimization and performance prediction. GeoDT-ML leverages recent advances in deep learning and high-performance computing. Contributors to this effort include LANL, PNNL, Google, Stanford, and Julia Computing.

15 GEOTHERMAL ENERGY↗

SAM Finite Volume Method Development Status Update: GCR Application, Restart, and MultiApp

The System Analysis Module (SAM) is being developed as a modern system analysis code for advanced non-light-water-reactor safety analysis under the U.S. DOE NEAMS program. Previous feasibility studies have demonstrated that a staggered-grid finite volume method (SG-FVM), implemented under the MOOSE framework, can deliver more than an order of magnitude speedup over the existing continuous Galerkin finite element method (CG-FEM) solver for liquid-cooled, incompressible but thermally expandable flow systems. This work extends the previous effort to compressible, gas-cooled reactor applications, where pressure couples directly into the mass equation adding additional nonlinearity into the equation system. New code capabilities are implemented for pebble bed high-temperature gas-cooled reactor (PB-HTGR) analysis, including a pebble bed CoreChannel component, built-in pebble bed effective thermal conductivity model and channel-to-channel crossflow model. The capabilities are tested, benchmarked, and demonstrated for problems with increased level of model and physical complexities, including the HTTU effective thermal conductivity test, the SANA passive cooling test, and a demonstration case using the GPBR200 reactor design covering steady-state operation, DLOFC and PLOFC transients. Across all cases, the SG-FVM solver demonstrated strong robustness and efficiency, and the solutions agree well with reference results and data. The finding of this work proves that SG-FVM is a viable and efficient solver pathway for compressible, gas-cooled reactor system analysis in SAM. In addition, work has been done to successfully support SAM-FVM recover/restart code feature that is essential to reactor safety analysis applications, and MultiApp code feature that is essential to multi-scale and multi-physics simulations. In summary, this work continued from previous feasibility studies, and further demonstrated that the SG-FVM will serve as a strong foundation for SAM’s advanced solver algorithm for future deployment.

Zou, Ling↗

HTGR Multiphysics Application Drivers FY26 Updates

This report summarizes FY26 progress under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program's high-temperature gas-cooled reactor (HTGR) application driver work, covering a wide range of activities such as code validation and multi-physics code assessment. 1) A detailed SAM model of the High-Temperature Engineering Test Reactor (HTTR) was developed using a unique-block grouping approach, with an extended parallel thermal network method to capture block-to-block conduction and radiation heat transfer, and applied to steady-state simulations of the HTTR 30~MW and 9~MW cases. 2) In another activity, SAM's newly implemented multi-component gas flow model was validated against the Natural convection Shutdown heat removal Test Facility (NSTF) argon ingress experiment, correctly capturing the density-driven suppression and thermal recovery of natural circulation observed when argon is introduced into the air-cooled Reactor Cavity Cooling System (RCCS) loop. 3) For the OECD/NEA High Temperature Test Facility (HTTF) benchmark, we co-led the international benchmark activities as well as the OECD/NEA final benchmark report to be released at the end of this year. 4) Finally, the coupled Griffin-SAM modeling capability for pebble-bed HTGRs was advanced by verifying the Griffin neutronics solution against Serpent Monte Carlo for a realistic non-uniform temperature distribution, resolving several deficiencies in the SAM-to-Griffin temperature transfer scheme, and enabling distinct fuel kernel, moderator, and coolant temperatures for cross section feedback. These new features were demonstrated in a PBR load-following transient.

Lee, Alvin↗

CAPRI (Computational Analysis PRogramming Interface): A Solid Modeling Based Infra-Structure for Engineering Analysis and Design Simulations

CAPRI is a CAD-vendor neutral application programming interface designed for the construction of analysis and design systems. By allowing access to the geometry from within all modules (grid generators, solvers and post-processors) such tasks as meshing on the actual surfaces, node enrichment by solvers and defining which mesh faces are boundaries (for the solver and visualization system) become simpler. The overall reliance on file 'standards' is minimized. This 'Geometry Centric' approach makes multi-physics (multi-disciplinary) analysis codes much easier to build. By using the shared (coupled) surface as the foundation, CAPRI provides a single call to interpolate grid-node based data from the surface discretization in one volume to another. Finally, design systems are possible where the results can be brought back into the CAD system (and therefore manufactured) because all geometry construction and modification are performed using the CAD system's geometry kernel.

Haimes, Robert↗

Adaptive Numerical Algorithms in Space Weather Modeling

Space weather describes the various processes in the Sun-Earth system that present danger to human health and technology. The goal of space weather forecasting is to provide an opportunity to mitigate these negative effects. Physics-based space weather modeling is characterized by disparate temporal and spatial scales as well as by different physics in different domains. A multi-physics system can be modeled by a software framework comprising of several components. Each component corresponds to a physics domain, and each component is represented by one or more numerical models. The publicly available Space Weather Modeling Framework (SWMF) can execute and couple together several components distributed over a parallel machine in a flexible and efficient manner. The framework also allows resolving disparate spatial and temporal scales with independent spatial and temporal discretizations in the various models. Several of the computationally most expensive domains of the framework are modeled by the Block-Adaptive Tree Solar wind Roe Upwind Scheme (BATS-R-US) code that can solve various forms of the magnetohydrodynamics (MHD) equations, including Hall, semi-relativistic, multi-species and multi-fluid MHD, anisotropic pressure, radiative transport and heat conduction. Modeling disparate scales within BATS-R-US is achieved by a block-adaptive mesh both in Cartesian and generalized coordinates. Most recently we have created a new core for BATS-R-US: the Block-Adaptive Tree Library (BATL) that provides a general toolkit for creating, load balancing and message passing in a 1, 2 or 3 dimensional block-adaptive grid. We describe the algorithms of BATL and demonstrate its efficiency and scaling properties for various problems. BATS-R-US uses several time-integration schemes to address multiple time-scales: explicit time stepping with fixed or local time steps, partially steady-state evolution, point-implicit, semi-implicit, explicit/implicit, and fully implicit numerical schemes. Depending on the application, we find that different time stepping methods are optimal. Several of the time integration schemes exploit the block-based granularity of the grid structure. The framework and the adaptive algorithms enable physics based space weather modeling and even forecasting.

Toth, Gabor↗

Dynamics and Control of a Disordered System in Space

In this paper, we present some ideas regarding the modeling, dynamics and control aspects of granular spacecraft. Granular spacecraft are complex multibody systems composed of a spatially disordered distribution of a large number of elements, for instance a cloud of N grains in orbit, with N greater than 10(exp 3). These grains can be large (Cubesat-size) or small (mm-size), and can be active, i.e., a fully equipped vehicle capable sensing their own position and attitude, and enabled with propulsion means, or entirely passive. The ultimate objective would be to study the behavior of the single grains and of large ensembles of grains in orbit and to identify ways to guide and control the shape of a cloud composed of these grains so that it can perform a useful function in space, for instance, as an element of an optical imaging system for astrophysical applications. This concept, in which the aperture does not need to be continuous and monolithic, would increase the aperture size several times compared to large NASA observatories such as ATLAST, allowing for a true Terrestrial Planet Imager that would be able to resolve exo-planet details and do meaningful spectroscopy on distant world. In the paper, we address the modeling and autonomous operation of a distributed assembly (the cloud) of large numbers of highly miniaturized space-borne elements (the grains). A multi-scale, multi-physics model is proposed of the dynamics of the cloud in orbit, as well as a control law for cloud shape maintenance, and preliminary simulation studies yield an estimate of the computational effort, indicating a scale factor of approximately N(exp 1.4) as a function of the number of grains. A granular spacecraft can be defined as a collection of a large number of space-borne elements (in the 1000s) designed and controlled such that a desirable collective behavior emerges, either from the interactions among neighboring grains, and/or between the grains and the environment. In this paper, each grain is considered to be a highly miniaturized spacecraft which has limited size and mass, hence it has limited actuation, limited propulsive capability, limited power, limited sensing, limited communication, limited computational resources, limited range of motion, limited lifetime, and may be expendable. The modeling and dynamics of clouds of vehicles is more challenging than with conventional vehicles because we are faced with a probabilistic vehicle composed of a large number of physically disconnected vehicles. First, different scales of motion occur simultaneously in a cloud: translations and rotations of the cloud as a whole (macro-dynamics), relative rotation and translation of one cloud member with respect to another (meso-dynamics), and individual cloud member dynamics (micro-dynamics). Second, the control design needs to be tolerant of the system complexity, of the system architecture (centralized vs. decentralized large scale system control) as well as robust to un-modeled dynamics and noise sources. Figure 1, top left, shows the kinematic parameters of a 1000 element cloud in orbit. The motion of the system is described with respect to a local vertical-local horizontal (LV-LH) orbiting reference frame (x,y,z)=F(sub ORF) of origin O(sub ORF) which rotates with mean motion omega and orbital semi-major axis R(sub 0). The orbital geometry at the initial time is defined in terms of its six orbital elements, and the orbital dynamics equation for point O(sub ORF) is propagated forward in time under the influence of the gravitational field of the primary and other external perturbations, described below. The origin of this frame coincides with the initial position of the center of mass of the system, and the coordinate axes are z along the local vertical, x toward the flight direction, and y in the orbit normal direction. The assumptions we used to model the dynamics are as follows: 1) The inertial frame is fixed at Earth's center. 2) The orbiting Frame ORF follows Keplerian orbit. 3) the cloud system dynamics is referred to ORF. 4) the attitude of each grain uses the principal body frame as body fixed frame. 5) the atmosphere is assumed to be rigidly rotating with the Earth. Regarding the grains forming the cloud: 1) each grain is modeled as a rigid body; 2) a simple attitude estimator provides attitude estimates, 3) a simple guidance logic commands the position and attitude of each grain, 4) a simple local feedback controller based on PD control of local states is used to stabilize the attitude of the vehicle. Regarding the cloud: 1) the cloud as a whole is modeled as an equivalent rigid body in orbit, and 2) an associated graph establishes agent connectivity and enables coupling between modes of motion at the micro and macro scales; 3) a simple guidance and estimation logic is modeled to estimate and command the attitude of this equivalent rigid body; 4) a cloud shape maintenance controller is based on the dynamics of a stable virtual truss in the orbiting frame. Regarding the environmental perturbations acting on the cloud: 1) a non-spherical gravity field including JO (Earth's spherical field) zonal component, J2 (Earth's oblateness) and J3 zonal components is implemented; 2) atmospheric drag is modeled with an exponential model; 3) solar pressure is modeled assuming the Sun is inertially fixed; and 4) the Earth's magnetic field is model using an equivalent dipole model. The equations of motion are written in a referential system with respect to the origin of the orbiting frame and the state is propagated forward in time using an incremental predictor-corrector scheme. A representative cloud with varying number of grains is simulated to identify the limitations in computation time as the number of grains grows. We derive a control law to track a desired surface in the ORF (equivalently to maintain a reference cloud shape) by defining an error from a desired surface shape, and designing a control law that is exponentially stable and reduces the tracking error to zero. Figure 1 (top right) shows a comparison of various requirements for simulation of single spacecraft vs. granular spacecraft, indicating the high degree of complexity that needs to be taken into consideration. The ORF components of control force required by one of the grains is, for this particular case, in the micro-Newton range. However, no attempt has been made yet to reconfigure (or re-orient) the cloud configuration internally, for which forces in the milli-Newton level are expected, depending on the time required to do the reconfiguration. Figure 1, bottom, shows the computation time as a function of the number of grains, indicating an order N(exp 1.43) scaling on a 8 Gb, 1067 MHz RAM MacOSX computer with a 3.06 GHz Intel Core 2 Duo processor. With this metric, the same simulation for a system of N=1000 grains would take 5.4 hours, and 146 hours (i.e., 6 days) for a system with N=10,000 grains. Therefore, efficient ways to simulate this complex system, where not only the time scales of natural system dynamics, but also the sampling times of the Guidance, Navigation, and Control are included, remain to be explored. Additional details on the cloud modeling, dynamics, and control will be described in the paper.

simulation↗

Development of the US3D Code for Advanced Compressible and Reacting Flow Simulations

Aerothermodynamics and hypersonic flows involve complex multi-disciplinary physics, including finite-rate gas-phase kinetics, finite-rate internal energy relaxation, gas-surface interactions with finite-rate oxidation and sublimation, transition to turbulence, large-scale unsteadiness, shock-boundary layer interactions, fluid-structure interactions, and thermal protection system ablation and thermal response. Many of the flows have a large range of length and time scales, requiring large computational grids, implicit time integration, and large solution run times. The University of Minnesota NASA US3D code was designed for the simulation of these complex, highly-coupled flows. It has many of the features of the well-established DPLR code, but uses unstructured grids and has many advanced numerical capabilities and physical models for multi-physics problems. The main capabilities of the code are described, the physical modeling approaches are discussed, the different types of numerical flux functions and time integration approaches are outlined, and the parallelization strategy is overviewed. Comparisons between US3D and the NASA DPLR code are presented, and several advanced simulations are presented to illustrate some of novel features of the code.

CFD↗

Modeling Electrolytic Conversion of Metabolic CO2 and Optimizing a Macrofluidic Electrochemical Reactor for Advanced Closed Loop Life Support Systems

The International Space Station (ISS) is currently equipped with a complex, heavy, and power consuming system that recovers approximately 50% of O2 from metabolic CO2. Future long duration missions will require a sustainable and highly efficient system capable of yielding a minimum of 75% O2 recovery. A Macrofluidic Electrochemical Reactor (MFECR) technology development effort is currently underway at NASA Marshall Space Flight Center (MSFC) to significantly increase current O2 recovery efficiency and reduce complexity of the system. This paper presents a comprehensive multi-physic 3D model developed at MSFC on CO2 conversion to O2 and C2H4 at standard conditions via MFECR. The 3D spatial domain of the model is a replica of the actual MFECR’s 3D drawing generated for the MFECR fabrication and operated to recover O2 from CO2 yielding C2H4 as byproduct. Electrochemical (EC) physics that includes EC multicomponent reaction mechanisms, mass transport, and current density distributions is coupled in the model with all the other physics phenomena involved in the process, such as free and porous fluid flow, multicomponent mass transfer, heat transfer, and DC electrical current generation along with Joule heating effect. The authors plan to use experimental results to validate this comprehensive and rigorous model and build a reliable simulator that will not only assist the authors on the MFECR design but also optimize its operation.

Dominguez, Jesus A.↗

Modeling Electrolytic O2 Recovery from Metabolic CO2 for Advanced Closed Loop Life Support Systems in Extraterrestrial Human Missions

The International Space Station (ISS) is currently equipped with a complex, heavy, and power consuming system that recovers approximately 50% of O2 from metabolic CO2. Future long duration human missions to the Moon and Mars will necessitate a sustainable and highly efficient metabolic oxygen recovery system capable of yielding a minimum of 75% O2 recovery. A Macrofluidic Electrochemical Reactor (MFECR) technology development effort is currently underway at NASA Marshall Space Flight Center (MSFC) to significantly increase current metabolic O2 recovery efficiency, expand mission sustainability, and reduce complexity of the system. The novel design combines CO2 conversion to O2 along with C2H4 as byproduct and water electrolysis (currently conducted in two separate units) into a single compact unit that runs at standard conditions and is theoretically capable of generating O2 with a theoretical maximum metabolic CO2 conversion of 73% while consuming less than metabolic water. This paper presents a comprehensive multi-physic 3D model developed at MSFC on CO2 conversion to O2 and C2H4 at standard conditions via MFECR. The 3D spatial domain of the model is a replica of the actual MFECR’s 3D drawing generated for the MFECR fabrication and operated to recover O2 from CO2 yielding C2H4 as byproduct. Electrochemical (EC) physics that includes EC multicomponent reaction mechanisms, mass transport, and electrical current density distributions is coupled in the model with all the other physics phenomena involved in the MFECR’s process, such as two-phase flow, free and porous fluid regimes, multicomponent mass transfer, heat transfer, and DC electrical current generation along with Joule heating effect. The EC reaction sections of the MFECR consists of two porous gas diffusion electrodes (GDE) and an electrolyte serpentine channel sandwiched in the middle. The CO2 feeds the cathode serpentine channel and part of the O2 product is fed back to the anode serpentine chamber. An alkaline solution feeds the electrolyte serpentine chamber wetting the GDEs of both, the anode and cathode allowing the OH- ionic transport between them. The EC reactions in the cathode’s GDE yield C2H4 from CO2 and H2 from water while the EC reaction in the anode’s GDE yields O2. The authors will present in this paper the validation of the model using experimental data and the utilization of the validated model in building a reliable simulator that will not only assist the authors on the MFECR design but also the optimization of its operation in the ISS and future spatial human missions.

Jesus A Dominguez↗

Morphological-informed Thermal Property Prediction in the Engineering Domain

Using first-principle, atomic scale methods to predict thermal carrier (electron and phonon) behavior at nanoscale yields highly resolved thermal properties. Density functional theory simulations can model myriad effects on the transport of phonons and electrons (e.g., phonon and electron coupling, electron correlation, defect presence, carrier scattering), and yield thermal properties for small geometric domains such as thermal and electrical conductivity, or heat capacity. While these thermal properties are accurate in atomistic and nanoscopic systems, they must be scaled up to the microstructural domain to be a useful predictor for experimental basis, as the microscale is where myriad changes and physical phenomenon occur within a material (e.g., grain boundaries, precipitate aggregations, interfaces, defect clusters). My talk will discuss the necessity of thermal property predictions for nuclear fuels applications and more. Additionally I will discuss the necessity in developing multi-physics, multi-scale methods for future applications in predictions for not only nuclear fuels, but other materials applications.

36 MATERIALS SCIENCE↗