Search NASASearch

SEARCH · Search NASA

Results for “generative diffusion model”

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 181 records · Page 10

MoRE-Brain: Routed Mixture of Experts for Interpretable and Generalizable Cross-Subject fMRI Visual Decoding

Decoding visual experiences from fMRI offers a powerful avenue to understand human perception and develop advanced brain-computer interfaces. However, current progress often prioritizes maximizing reconstruction fidelity while overlooking interpretability, an essential aspect for deriving neuroscientific insight. To address this gap, we propose MoRE-Brain, a neuro-inspired framework designed for high-fidelity, adaptable, and interpretable visual reconstruction. MoRE-Brain uniquely employs a hierarchical Mixture-of-Experts architecture where distinct experts process fMRI signals from functionally related voxel groups, mimicking specialized brain networks. The experts are first trained to encode fMRI into the frozen CLIP space. A finetuned diffusion model then synthesizes images, guided by expert outputs through a novel dual-stage routing mechanism that dynamically weighs expert contributions across the diffusion process. MoRE-Brain offers three main advancements: First, it introduces a novel Mixture-of-Experts architecture grounded in brain network principles for neuro-decoding. Second, it achieves efficient cross-subject generalization by sharing core expert networks while adapting only subject-specific routers. Third, it provides enhanced mechanistic insight, as the explicit routing reveals precisely how different modeled brain regions shape the semantic and spatial attributes of the reconstructed image. Extensive experiments validate MoRE-Brain’s high reconstruction fidelity, with bottleneck analyses further demonstrating its effective utilization of fMRI signals, distinguishing genuine neural decoding from over-reliance on generative priors. Consequently, MoRE-Brain marks a substantial advance towards more generalizable and interpretable fMRI-based visual decoding.

Wei, Yuxiang [Georgia Institute of Technology]

Code Coverage Status of the ARC Code PERSENT

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. PERSENT fulfills the role of generating reactivity coefficients for a given time point of a REBUS calculation usable in a point kinetics based safety analysis capability. PERSENT also provides a sensitivity coefficient capability on eigenvalue, reactivity worth, and several other key coefficients that are used in the follow-on safety analysis. Given a co-variance matrix, PERSENT can carry out the uncertainty quantification to indicate the amount of error in the reactivity coefficients derived from the errors in the cross section measurements. With continued improvement of computational resources, many of the geometry modeling capabilities in DIF3D that were primarily used in low order schemes are not really needed anymore. Today, the diffusion and transport capabilities of DIF3D-VARIANT are primarily used in the reactor design process with some scattered usage of DIF3D-FD and DIF3D-Nodal. PERSENT is part of the ARC code system and is built around DIF3D-VARIANT and the flux solution it provides. The purpose of the present work is to identify a set of test problems for PERSENT and assess the code coverage of PERSENT for those test problems. PERSENT treats the DIF3D executable as an external executable and thus the code coverage considerations only need to focus on the PERSENT source code and only a fraction of the connected modules in the existing ARC software library. The goal is to document what parts of the existing PERSENT code are touched by the set of test problems and which are not. Because the verification work done on PERSENT was focused on the most common uses of PERSENT for fast reactor analysis, the code coverage assessment of those capabilities is the highest priority. This will ensure that nothing is being missed by the existing verification test problems that users of PERSENT rely upon. The code coverage analysis of PERSENT was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of PERSENT. The detailed coverage tables are given for each submodule of PERSENT. Most of the uncovered parts/files could be easily ignored because they are either for error message and debugging output or not needed by PERSENT today. Only a few uncovered parts of PERSENT deserve extending the verification test suite.

22 GENERAL STUDIES OF NUCLEAR REACTORS

TEM characterization of two variants of fuel cladding chemical interaction in a HT-9 Clad U-10Zr Fuel. Variant 1: FCCI with a Zr Rind

Here, this study investigated the fuel cladding chemical interaction (FCCI), a key factor that limits operational temperature and burnup, in an HT-9 clad U-10Zr nuclear fuel sample irradiated to a high burnup of 13.1 at.% at a time-averaged peak inner cladding temperature (PICT) of 530 °C. Previous results showed this fuel sample exhibited two distinct levels of FCCI at d. This paper analyzed the FCCI at an azimuthal position showing an interdiffusion layer of <10 µm using transmission electron microscopy to examine chemical and crystallographic nature of phases at the fuel-cladding interface at the nanoscale level. A ZrC layer and a Zr 3 Si phase were identified at the interface; these, along with the relatively low local temperature, potentially contributed to limit interdiffusion, behaving as inhibitors for deleterious interactions. Lanthanides (Ln) partially consumed the ZrC layer and interacted with Fe, forming a Zr-Ln compound and a (Zr,Ce)Fe 2+x phase while also infiltrating up to 4 µm into the cladding. Neither U nor Zr were observed in the cladding, whereas Fe diffused up to 3–5 µm in the fuel. Fe infiltration formed a ternary U-Zr-Fe ε-phase and likely promoted the precipitation of a Cr-rich α’ phase on the cladding interface. Additionally, a Cr-rich χ-phase, likely formed by the dissociation of pre-existing M 23 C 6 carbide precipitates, was identified about 2–5 µm from the fuel-cladding interface. Irradiation-induced nano-voids were also observed in the HT-9 bulk. These findings provide critical insights into FCCI mechanisms at representative irradiation conditions, essential for developing models simulating in-pile metallic fuel behaviors for next-generation reactors.

36 - MATERIALS SCIENCE

BISON Simulated and Experimental Fission Product Release Comparisons from Reradiated AGR-3/4 Compacts During High Temperature Heating Tests

The fuel performance modeling code BISON was used to predict the release of fission products iodine-131 (131I), xenon-133 (133Xe), and krypton-85 (85Kr) from four re-irradiated AGR-3/4 fuel compacts containing tristructural isotropic (TRISO) coated particles during high-temperature isothermal heating tests. The AGR-3/4 fuel compacts were irradiated in the Advanced Test Reactor (ATR) as part of the third and fourth series of planned experiments to support the Advanced Gas Reactor (AGR) Program. They were subsequently stored and re-irradiated in the Neutron Radiography (NRAD) reactor for approximately five days and then stored for another five to eight days before being subjected to isothermal heating tests in the Fuel Accident Condition Simulation (FACS furnace) for 200 to 300 hours at temperatures between 1000°C and 1600°C to evaluate fission product release at elevated temperatures. New nuclide-specific fission product source term models for the three nuclides of interest were developed using the reactor multiphysics code Griffin and implemented into BISON to support this work. The new source term models were incorporated into coupled compact- and particle-scale BISON simulations, which predict spatially- and temporally-resolved radionuclide generation, radioactive decay, transport, and release throughout the entire irradiation history, including the initial ATR irradiation, NRAD re-irradiations, FACS heating tests, and intermediate periods spent in storage. The experimentally measured fission product release from the heating tests were compared to modeling release predictions calculated by BISON to evaluate how well the code compares to experimental results. Overall, the experimental measured and BISON predicted comparative release results varied but generally agreed to within 5 particle equivalents. Comparative release results identified general observations to take into consideration to help refine future models and reduce uncertainties associated with both the measurement results and predictive results. This includes developing new uranium oxycarbide (UCO) specific kernel diffusivities for the three isotopes examined to more accurately reflect the material properties of the fuel form. Deriving new diffusivities will aid in producing a more informed BISON model

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Spatiotemporal dynamics of ionic reorganization near biological membrane interfaces

Electrical signals in excitable cells involve spatially localized ionic fluxes through ion channels and pumps on cellular lipid membranes. Common approaches to understand how these fluxes spread assume that the membrane and the surrounding electrolyte comprise an equivalent circuit of capacitors and resistors, which ignores the localized nature of transmembrane ion transport, the resulting ionic gradients and electric fields, and their spatiotemporal relaxation. Here, we consider a model of localized ion pumping across a lipid membrane, and use theory and simulation to investigate how the electrochemical signal propagates spatiotemporally in and out of plane along the membrane. The localized pumping generates long-ranged electric fields with three distinct scaling regimes along the membrane: a constant potential near-field region, an intermediate monopolar region, and a far-field dipolar region. Upon sustained pumping, the monopolar region expands radially in plane with a steady speed that is enhanced by the dielectric mismatch and the finite thickness of the lipid membrane. For unmyelinated lipid membranes in physiological settings, we find remarkably fast propagation speeds of ∼ 40 m / s , allowing faster ionic reorganization compared to bare diffusion. Together, our paper shows that transmembrane ionic fluxes induce transient long-ranged electric fields in electrolyte solutions, which may play hitherto unappreciated roles in biological signaling. Published by the American Physical Society 2025

Row, Hyeongjoo (ORCID:000000033623512X)

Automated Segmentation of Twin Boundaries in TRISO Silicon Carbide Using Deep Neural Networks

Coated particle fuels, such as the tristructural isotropic (TRISO) fuel particle, are essential for high-temperature gas reactor (HTGR) applications due to their efficiency and stability under normal and off-normal conditions. However, widespread commercialization and deployment of this technology for next-generation nuclear applications require robust quality assurance and quality control (QA/QC) methods linking fabrication, properties, and performance. Of the many important metrics for TRISO QA/QC, quantification of the silicon carbide (SiC) microstructure is critical because it correlates with fission product retention during irradiation. Previous work has shown extensive twinning of the SiC microstructure, which strongly affects microstructural metrics; however, twin grain boundaries are not expected play a significant role in fission product diffusion. This report summarizes the initial development, training, and testing of a machine learning image processing algorithm to detect twin grain boundaries in a backscattered electron image, which can be removed so that microstructural metrics can be recalculated for legacy data. Further development and deployment of this model will provide automated, scalable improvement of potential QA/QC methods for the SiC layer of TRISO particles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Ab Initio Design of High-Entropy Thermal/ Environmental Barrier Coatings

Next generation thermal/environmental barrier coatings (TEBC) require carefully balancing various properties including phase stability, thermal conductivity, coefficient of thermal expansion (CTE), mechanical properties, and resistance against hot corrosion and water vapor recession. This work mainly focuses on rapid design of cost-effective high entropy rare-earth disilicates and aluminum garnets to protect SiC-based ceramic matrix composites and nickel-based superalloys in the hot section of gas turbine engines using density functional theory methods. Our calculations identify several low-cost high entropy TEBC exhibiting ultralow thermal conductivity at 1500 K and desirable CTE while maintaining good mechanical properties, including Er1/2Y3/4Yb3/4Si2O7, Gd1/4Er1/4Y3/4Yb3/4Si2O7, Eu1/4Er1/4Y3/4Yb3/4Si2O7, and (Y1/4Gd1/4Er1/4Yb1/4)3Al5O12. This work also aims to gain fundamental understanding of oxygen diffusion in model disilicates. Minimizing oxidizer (such as water vapor and oxygen) permeability through the EBC layer can significantly decrease the growth rate of thermally grown oxide and extend the service life of the coating system. Oxygen diffusion mechanisms including formation energy of defects under varying oxygen conditions and defect migration energy barriers will be presented.

coefficient of thermal expansion

Chromium-doped uranium dioxide fuels: A review

UO 2 doped with parts per million CR 2 O 3 powder is considered a potential near term accident tolerant fuel candidate. Here, the results of decades of industry and academic research into Cr-doped UO 2 are analyzed and their shortcomings are critiqued. Focusing on the incorporation mechanisms of Cr into the fuel matrix, we explore a mechanistic understanding of the characteristic properties of Cr-doped UO 2 , notably, enhanced fission gas retention attributed to enlarged grain sizes following sintering, along with marginal improvements in the thermophysical properties. The findings of recent X-ray Adsorption Near Edge Spectroscopy studies were compared and put into conversation with historic data regarding the incorporation of Cr in UO 2 . On the basis of defect mechanisms, the case is made for the substitutional incorporation of Cr governing the lattice solubility but not the enhanced U diffusivity. Instead, Cr/CR 2 O 3 redox chemistry in a well-defined oxygen potential explains the differences in the U diffusivity and O/M ratio. The primary mechanism of doping enhanced grain growth is found to be liquid assisted sintering due to a CRO (1) eutectic phase at the grain boundaries. The role of inhomogeneities in Cr concentration in UO 2 at various length scales across the materials microstructure is highlighted and connected to promising experimental and modeling work to fill in the gaps in the current understanding of Cr-doped UO 2 . The review considers both the open scientific questions and engineering applications to illustrate the deep connections between the practice and theory in the design of accident tolerant nuclear fuels. In conclusion, the review ends with an outline of future works that combine meticulous irradiation studies and high resolution experiments with next generation modeling and simulations techniques empowered by machine learning advances to accelerate the fabrication and adoption of Cr-doped UO 2 light water reactors.

Cleveland, Mack Wesley [Massachusetts Inst. of Tec

SULI Intern Final Report: Computationally Investigating Hydrogen Thermo-Diffusion in Yttrium Hydride Using Multiscale Methods

The renaissance of nuclear energy has arrived, heralding an age of abundant inexpensive clean energy, and renewed space exploration. In nuclear-powered spacecraft and microreactors, safety and size are of utmost importance. Yttrium Hydride (YHx) is being researched for its utility as a neutron moderator in nuclear reactors; the hydrogen in YHx slows down neutrons, enabling a continuous nuclear reaction in the reactor. This has the benefit of allowing reactors to be more safe, compact, and efficient. The goal of this effort is to computationally predict the coefficient of temperature-dependent hydrogen diffusion within YHx, the Soret coefficient. This parameter is essential for determining the safe operating modes of YHx moderators. Zirconium Hydride (ZrHx) is used in the Training, Research, Isotopes, General Atomics (TRIGA) reactor, is the reference material for these calculations. In this work, nanoscale atomic modeling in the Vienna Ab initio Simulation Package (VASP) is combined with the mesoscale finite element phase-field module in the Multiphysics Object-Oriented Simulation Environment (MOOSE); this culminates in a new multiscale computational method to simulate Soret diffusion of hydrogen in YHx. This data is useful for predicting experimental outcomes. This workflow involves convergence testing followed by static, Nudged Elastic Band (NEB), Quasi-Harmonic Approximation (QHA), and Molecular Dynamics (MD) calculations - linked with phase field simulation. NEB simulates hydrogen migration, while QHA and MD predict temperature-dependent properties. The static calculations align with literature, and preliminary NEB and QHA calculations yield accurate results. Once the atomic calculations are complete, we will incorporate Electron Backscatter Diffraction (EBSD) images and VASP-generated parameters into the phase field module to simulate intra- and intergranular transport of hydrogen in ZrHx and YHx. Future research will extend our approach to fuel-moderator materials systems such as Uranium-Yttrium Hydride (U-YHx). This work contributes to the development of advanced nuclear energy solutions for space travel.

36 - MATERIALS SCIENCE

From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes

Electrolyte anions are pivotal for lithium battery performance, yet their fundamental electronic structural properties are not well understood. In this work, we employ a combination of negative-ion photoelectron spectroscopy (NIPES), ab initio calculations, and molecular dynamics (MD) simulations to investigate the electronic structures of three representative electrolyte anions. This multiscale approach enables us to elucidate how their intrinsic electronic properties govern anion–solvent interactions in gas-phase clusters, as well as lithium-ion (Li + ) solvation structures and ion transport behavior in the condensed phase. NIPES reveals that difluoro(oxalato)borate (DFOB – ), bis(fluorosulfonyl)imide (FSI – ), and bis(oxalato)borate (BOB – ) all exhibit high electron binding energies, with vertical/adiabatic detachment energies increasing from DFOB – (6.09/5.70 eV) to FSI – (6.80/6.10 eV) to BOB – (6.82/6.40 eV), correlating with enhanced oxidation stability. Ab initio calculations reveal that DFOB – /FSI – –solvent complexes bind Li + ∼ 10 kcal/mol stronger than BOB – series, aligning with the strength of a Li + –anion model. DFOB – exhibits pronounced charge localization on both oxygen and fluorine atoms, enabling their involvement in Li + coordination. In contrast, fluorine atoms in FSI – are largely electron-depleted and remain excluded from direct Li + binding. MD simulations further demonstrate that LiDFOB and LiFSI systems exhibit Li + diffusion coefficients three and five times higher than those of LiBOB across four common solvents. Notably, LiFSI salt in acetonitrile (AN) exhibits the fastest Li + diffusion among 12 electrolyte systems, highlighting the synergistic effect of FSI – and AN in promoting ion mobility. In conclusion, these findings provide a molecular-level understanding of the critical roles of anion and its microsolvation in optimizing Li + diffusion dynamics, once again emphasizing the positioning of FSI – and DFOB – as prime candidates for next-generation electrolytes.

25 ENERGY STORAGE

Accelerated Irradiation and Qualification of Ceramic Nuclear Fuels

Accelerated irradiation efforts are an important topic in accelerated qualification of new nuclear fuel concepts for light water reactor (LWRs), microreactors, and other special purpose reactors. Accelerated fuel qualification combines both experimental and modeling work to expedite the total qualification time from approximately 20-25 years to 5-10 years timeframe. The scope covered under the current work package focuses on the experimental contributions for the neutron irradiations. Accelerated irradiation aims to reduce the total time needed for neutron irradiation to achieve targeted burnup, which is timely using conventional irradiation profiles. The purpose of this report is to detail the samples preparation for such irradiations, which contain standard, medium, and large grain undoped UO 2 , as well as large grain, Cr 2 O 3 -doped UO 2 . The data that will be generated from the irradiation of these samples will yield important information regarding fission gas retention as a function of grain size and the effect that Cr dopants have on diffusivity of fission gases.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Interpenetrated Structures for Enhancing Ion Diffusion Kinetics in Electrochemical Energy Storage Devices

The architectural design of electrodes offers new opportunities for next-generation electrochemical energy storage devices (EESDs) by increasing surface area, thickness, and active materials mass loading while maintaining good ion diffusion through optimized electrode tortuosity. However, conventional thick electrodes increase ion diffusion length and cause larger ion concentration gradients, limiting reaction kinetics. We demonstrate a strategy for building interpenetrated structures that shortens ion diffusion length and reduces ion concentration inhomogeneity. This free-standing device structure also avoids short-circuiting without needing a separator. The feature size and number of interpenetrated units can be adjusted during printing to balance surface area and ion diffusion. Starting with a 3D-printed interpenetrated polymer substrate, we metallize it to make it conductive. This substrate has two individually addressable electrodes, allowing selective electrodeposition of energy storage materials. Using a Zn//MnO 2 battery as a model system, the interpenetrated device outperforms conventional separate electrode configurations, improving volumetric energy density by 221% and exhibiting a higher capacity retention rate of 49% compared to 35% at temperatures from 20 to 0 °C. Our study introduces a new EESD architecture applicable to Li-ion, Na-ion batteries, supercapacitors, etc.

25 ENERGY STORAGE

The generation of a multiphase medium in ‘Splash’ bridge systems: towards an understanding of star formation suppression in turbulent galaxy systems

ABSTRACT Cloud–cloud collisions in splash bridges produced in gas-rich disc galaxy collisions offer a brief but interesting environment to study the effects of shocks and turbulence on star formation rates in the diffuse intergalactic medium, far from the significant feedback effects of massive star formation and active galactic nucleus. Expanding on our earlier work, we describe simulated collisions between counter-rotating disc galaxies of relatively similar mass, focusing on the thermal and kinematic effects of relative inclination and disc offset at the closest approach. This includes essential heating and cooling signatures, which go some way towards explaining the luminous power in H$_2$ and [C ii] emission in the Taffy bridge, as well as providing a partial explanation of the turbulent nature of the recently observed compact CO-emitting clouds observed in Taffy by the Atacama Large Millimeter Array (ALMA). The models show counter-rotating disc collisions result in swirling, shearing kinematics for the gas in much of the post-collision bridge. Gas with little specific angular momentum due to collisions between counter-rotating streams accumulates near the centre of mass. The disturbances and mixing in the bridge drive continuing cloud collisions, differential shock heating, and cooling throughout. A wide range of relative gas phases and line-of-sight velocity distributions are found in the bridges, depending sensitively on initial disc orientations, and the resulting variety of cloud collision histories. Most cloud collisions can occur promptly or persist for quite a long duration. Cold and hot phases can largely overlap throughout the bridge or can be separated into different parts of the bridge.

79 ASTRONOMY AND ASTROPHYSICS

A Modified Sand’s Time Incorporating Li-Ion Transport Across the SEI: Basis for Understanding Li Dendrite Formation and Li-Metal Battery Electrolyte Selection

Abstract Understanding the initiation of lithium dendrites remains elusive, largely due to the intricate role of the solid electrolyte interphase (SEI) which forms on the Li surface during electrodeposition. Many studies have utilized the classical Sand’s equation to estimate the onset time when lithium dendrites begin to form. The Sand’s equation provides the time when the cation (Li+) concentration at the electrode-electrolyte interface approaches zero under diffusion-limited conditions in galvanostatic Li electrodeposition. However, recent experimental studies have revealed that the observed lithium dendrite onset time deviates considerably from the Sand’s time. Here, we show that this deviation from classical theory is likely due to the transport of Li+ ions through the SEI - a transport limitation that is much more dominant in controlling dendrite formation. We develop a ‘modified’ Sand's equation, incorporating the SEI layer and the diffusional transport across it to predict Li dendrite onset times. To validate this approach, we conducted Li electrodeposition experiments at various current densities using two distinct organic electrolytes. Analysis of the results demonstrates that the modified Sand's equation provides a more accurate prediction of dendrite onset times, highlighting the importance of incorporating SEI into transport models of Li plating in next-generation rechargeable Li-metal batteries.

Ma, Yuanman (ORCID:0000000200444811)

Time-integrated Southern-sky Neutrino Source Searches with 10 yr of IceCube Starting-track Events at Energies Down to 1 TeV

In the IceCube Neutrino Observatory, a signal of astrophysical neutrinos is obscured by backgrounds from atmospheric neutrinos and muons produced in cosmic-ray interactions. IceCube event selections used to isolate the astrophysical neutrino signal often focus on the morphology of the light patterns recorded by the detector. The analyses presented here use the new IceCube Enhanced Starting Track Event Selection (ESTES), which identifies events likely generated by muon–neutrino interactions within the detector geometry, focusing on neutrino energies of 1–500 TeV with a median angular resolution of 1.4°. Selecting for starting-track events filters out not only the atmospheric-muon background but also the atmospheric-neutrino background in the southern sky. This improves IceCube’s muon–neutrino sensitivity to southern-sky neutrino sources, especially for Galactic sources that are not expected to produce a substantial flux of neutrinos above 100 TeV. In this work, the ESTES sample was applied for the first time to search for astrophysical sources of neutrinos, including a search for diffuse neutrino emission from the Galactic plane. No significant excesses were identified from any of the analyses; however, constraining limits are set on the hadronic emission from TeV gamma-ray Galactic plane objects and models of the diffuse Galactic plane neutrino flux.

Abbasi, R. [Loyola University, Chicago, IL (United

Dynamical Ion Correlations in Polymer and Membrane Electrolytes: Recent Advances and Open Questions

Ion transport in polymer and membrane electrolytes is often described using uncorrelated models like the Nernst–Einstein (NE) approximation, which link conductivity, transference number, and salt diffusivity to individual ion mobilities. However, growing evidence shows that dynamical ion correlations─arising from ion pairing, polymer-mediated coupling, confinement, and electrostatic interactions─can substantially alter macroscopic transport properties. The Onsager transport formalism offers a rigorous framework to quantify these effects via cross-correlated ionic displacements. This Perspective highlights how such correlations manifest across dry and hydrated systems, including salt-doped polymers, block copolymers, hydrogels, and ion-exchange membranes. Here, we examine key physical origins, the influence of salt chemistry and polymer structure, and open questions in measuring and controlling correlated motion. Embracing correlation-aware design enables new pathways to optimize conductivity, transference number, and selectivity─shifting the focus from individual ion mobility to engineered collective dynamics for next-generation electrolytes in energy storage and separations.

Charge transport

Ab-initio molecular dynamics study of eutectic chloride salt: MgCl2–NaCl–KCl

Ionic liquid materials are viable candidates as a heat transfer fluid (HTF) in a wide range of applications, notably within concentrated solar power (CSP) technology and molten salt reactors (MSRs). For next-generation CSP and MSR technologies that strive for higher power generation efficiency, a HTF with wide liquid phase range and energy storage capabilities is crucial. Studies have shown that eutectic chloride salts exhibit thermal stability at high temperatures, high heat storage capacity, and are less expensive than nitrate and carbonate salts. However, the experimental data needed to fully evaluate the potential of eutectic chloride salts as a HTF contender are scarce and entail large uncertainties. Considering the high cost and potential hazards associated with the experimental methods used to determine the properties of ionic liquids, molecular modeling can be used as a viable alternative resource. In this study, the eutectic ternary chloride salt MgCl 2 –NaCl–KCl is modeled using ab-initio molecular dynamics simulations (AIMDs) in the liquid phase. Using the simulated data, the thermophysical and transport properties of eutectic chloride salt can be calculated: density, viscosity, heat capacity, diffusion coefficient, and ionic conductivity. For an initial model validation, experimental pair-distribution function data were obtained from X-ray total scattering techniques and compared to the theoretical pair-distribution function. Additionally, theoretical viscosity values are compared to experimental viscosity values for a similar system. The results provide a starting foundation for a MgCl 2 –NaCl–KCl model that can be extended to predict other fundamental properties.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA

Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling

We present thermodynamic properties for liquid uranium obtained from classical molecular dynamics (MD) simulations and the first-principles theory. The coexisting phases method incorporated within MD modeling defines the melting temperature of uranium in good agreement with the experiment. The calculated melting enthalpy is in agreement with the experimental range. Classical MD simulations show that ionic contribution to the total specific heat of uranium does not depend on temperature. The density of states at the Fermi level, which is a crucial parameter in the determination of the electronic contribution to the total specific heat of liquid uranium, is calculated by ab initio all electron density functional theory (DFT) formalism applied to the atomic configurations generated by classical MD. The calculated specific heat of liquid uranium is compared with the previously calculated specific heat of solid γ-uranium at high temperatures. The liquid uranium cannot be supercooled below T sc ≈ 800 K or approximately about 645 K below the calculated melting point, although, the self-diffusion coefficient approaches zero at T D ≈ 700 K. Uranium metal can be supercooled about 1.5 times more than it can be overheated. The features of the temperature hysteresis are discussed.

36 MATERIALS SCIENCE