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DOE OSTI2025

Universality of Rényi Entropy in Conformal Field Theory

We use the thermal effective theory to prove that, for the vacuum state in any conformal field theory in 𝑑 dimensions, the 𝑛th Rényi entropy 𝑆$^{(𝑛)}_{𝐴}$ behaves as 𝑆$^{(𝑛)}_{𝐴}$ = [𝑓⁡/(2⁢𝜋⁢𝑛) 𝑑−1 ]⁢[Area⁡(∂𝐴)/(𝑑−2)⁢𝜀 𝑑−2 ]⁢(1+𝑂⁡(𝑛)) in the 𝑛 → 0 limit when the boundary of the entanglement domain 𝐴 is spherical with the UV cutoff 𝜀. The theory dependence is encapsulated in the cosmological constant 𝑓 in the thermal effective action. Using this result, we estimate the density of states for large eigenvalues of the modular Hamiltonian for the domain 𝐴. In two dimensions, we can use the hot spot idea, which describes the effective action in the high-temperature limit when the temperature is position-dependent, to derive more powerful formulas valid for arbitrary positive 𝑛. We discuss the difference between two and higher dimensions and clarify the applicability of the hot spot idea. We also use the thermal effective theory to derive an analog of the Cardy formula for boundary operators in higher dimensions.

Conformal field theory↗

DOE OSTI2026

Thermal Gradient Effects on Redox Evolution and Volatility-Driven Fractionation in Ternary U/Ce/Cs Condensates

Understanding how thermal history influences redox evolution and chemical fractionation is essential for characterizing high-temperature condensation in complex materials, including nuclear debris. Here, we tested the hypothesis that distinct thermal regimes in a plasma flow reactor influence redox pathways and elemental partitioning in ternary U/Ce/Cs systems. A configurable plasma flow reactor was modified with an external tube furnace to impose two distinct thermal gradients: continuous ambient cooling and a furnace-assisted thermal hold-up near 1400 K followed by rapid cooling. Transmission electron microscopy characterized phase identity, morphology, and nanoscale element distributions, while inductively coupled plasma-mass spectrometry quantified bulk elemental ratios. Across both thermal regimes, uranium and cerium condensed as UO 2 and CeO 2 as dominant refractory oxide products. Uranium partially oxidized to α-UO 3 during extended ambient cooling, while furnace-assisted hold-up preserved UO 2 and produced partial reduction of cerium to Ce 2 O 3 . Cesium remained volatile upstream and condensed later in the reactor, forming Cs 2 O and Cs-uranate phases with the highest incorporation after thermal hold-up. Bulk ICP-MS measurements supported these observations. U/Ce ratios remained comparatively stable and Cs displayed delayed and apparent transient enrichment that matched the nanoscale measurements. This integrated approach provides a quantitative method for linking thermal gradients to redox evolution and volatility-driven fractionation. These results show how the plasma flow reactor can identify where equilibrium descriptions remain adequate and where kinetic effects from residence time and temperature history must be considered when interpreting condensation behavior in multicomponent systems.

and nuclear chemistry↗

DOE OSTI2026

Comparative neutron-irradiation effects on thermal conductivity degradation and dimensional stability of TiC, TiB 2 , and ZrB 2 at 200–1000 °C

Ultra-high-temperature ceramics (UHTCs), including TiC, Ti 11 B₂, and Zr 11 B₂, show great potential for plasma-facing components due to their excellent high-temperature properties prior to irradiation. However, their response to neutron irradiation remains insufficiently understood, limiting robust assessment of their viability for fusion energy applications. Here, this study examines the thermal conductivity, dimensional stability and microstructure of TiC, TiB₂, and ZrB₂ following neutron irradiation at temperatures of 200–1000 °C and fast neutron fluences of 2.0 × 10 25 to 1.1 × 10 26 n/m 2 (E > 0.1 MeV). Lattice swelling measured by synchrotron X-ray diffraction in all three UHTCs was maximized at 200 °C and decreased with increasing irradiation temperature, with no evidence of amorphization observed at 200 °C. Above 600 °C, significant macroscopic volume swelling was observed in irradiated Ti 11 B₂ and Zr 11 B₂, but not in TiC, likely due to cavity formation in the diborides. The post-irradiation thermal conductivity, measured at the irradiation temperature, ranged from 28 to 45 W/m·K, representing a 34–45% reduction relative to the unirradiated material. Notably, neutron-irradiated UHTCs exhibit recoverable thermal conductivity at elevated temperatures, comparable to ferritic–martensitic steels and potentially superior to W when transmutation effects are considered, highlighting promise for shielding or armor plasma-facing components. At 600 °C, both thermal conductivity degradation and lattice swelling saturated at doses exceeding 2–4 dpa.

fusion materials↗

DOE OSTI2021

Study the thermal radiation effects in gas-solid flows with gray and non-gray P1 models implemented in MFiX

Thermal radiation is a dominant mode of heat transfer in combustion/gasification, packed/circulating bed reactors, and energy storage/conversion devices. In hydrocarbon fuel combustion, the high absorption and emission of product gases like CO 2 and H 2 O significantly affect the heat transfer characteristics. It is essential to understand the radiative energy propagation in such applications. In the present study, we developed a framework to implement the P-1 radiation model in MFiX for Eulerian-Eulerian (Two fluid-TFM) and Eulerian-Lagrangian (Discrete element-DEM and Particle in cell-PIC) models. The P-1 is a simplification of the spherical harmonics method. The framework has been verified on various flue gas conditions. The verified solver results are validated against the benchmark results available in the literature. The verified and validated gray and non-gray weighted sum of gray gas models is evaluated for dry and wet flue gas conditions. Further, they are also used to study gas-solid flows in a fluidized bed/riser.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2021

Analytical models of the strength and ductility of CNT reinforced metal matrix nano composites under elevated temperatures

Carbon nanotubes (CNTs) can greatly enhance the strength of metal matrix composites while resulting in ductility loss. This strength-ductility tradeoff dilemma always confines the development of material design and real-life applications. Here in this work, a temperature dependent strengthening analytical model is proposed for CNT reinforced metal matrix composites which considers three common strengthening mechanisms: Orowan looping effect, thermal expansion mismatch effect, and load bearing effect. The proposed model can predict composite material strength with different volume fractions of CNTs and under different temperatures. Combining the strengthening model with the stress based modified Mohr-Coulomb (sMMC) ductile fracture model, a ductility analytical model is then derived. This ductility analytical model includes the influences of temperature, multi-axial stress loading conditions, as well as the aforementioned three strengthening mechanisms. A good agreement has been achieved between literature published experimental data and analytical predictions for both composite material strength and ductility loss. The proposed two analytical models can provide a straightforward way to study the strength-ductility relationship for CNT reinforced metal matrix composites over a wide range of temperatures and different stress states, and then provide guidance on new material design and processing.

36 MATERIALS SCIENCE↗

DOE OSTI2020

High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity

The high-pressure equation of state (EOS) of energetic materials (EMs) is important for continuum and mesoscale models of detonation performance and initiation safety. Additionally, obtaining a high-fidelity EOS of the insensitive EM 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has proven to be difficult because of challenges in experimental characterization at high pressures (HPs). In this work, powder X-ray diffraction patterns were fitted using the recently discovered monoclinic I2/a phase above 4 GPa, which shows that TATB is less compressible than when indexed with the triclinic $P\bar{1}$ phase. First-principles calculations were performed with Perdew–Burke–Ernzerhof (PBE) and PBE0 functionals including thermal effects using the $P\bar{1}$ phase. PBE0 improves the description of hydrogen bonding and thus predicts accurate planar a and b lattice parameters under ambient conditions. However, discrepancies in the predicted lattice parameters above 4–10 GPa compared with experimental measurements indexed with $P\bar{1}$ are further evidence of a structural modification at high pressure. Layer sliding defects are formed during molecular dynamics simulations, which induces an anharmonic effect on the thermal expansion of the c lattice parameter. In short, the results provide several insights into determining high-fidelity EOS parameters for TATB and other molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+) Version 4.1 Technical Reference Manual

The HyRAM+ software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen, methane, and propane systems. HyRAM+ is designed to facilitate the use of state-of-the-art models to conduct robust, repeatable assessments of safety, hazards, and risk. HyRAM+ integrates deterministic and probabilistic models for quantifying accident scenarios, predicting physical effects, characterizing hazards (thermal effects from jet fires, overpressure effects from delayed ignition), and assessing impacts on people. HyRAM+ is developed at Sandia National Laboratories to support the development and revision of national and international codes and standards, and to provide developed models in a publicly-accessible toolkit usable by all stakeholders. This document provides a description of the methodology and models contained in HyRAM+ version 4.1. The two most significant changes for HyRAM+ version 4.1 from HyRAM+ version 4.0 are direct incorporation of unconfined overpressure into the QRA calculations and modification of the models for cryogenic liquid flow through an orifice. In QRA mode, the user no longer needs to input peak overpressure and impulse values that were calculated separately; rather, the unconfined overpressure is estimated for the given system inputs, leak size, and occupant location. The orifice flow model now solves for the maximum mass flux through the orifice at constant entropy while conserving energy, which does not require a direct speed of sound calculation. This does not affect the mass flow for all-gaseous releases; the method results in the same speed of sound for choked flow. However, this method does result in a higher (and more realistic) mass flow rate for a given leak size for liquid releases than was previously calculated.

08 HYDROGEN↗

DOE OSTI2022

Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+) Version 5.0 Technical Reference Manual

The HyRAM+ software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen, natural gas, and autogas systems. HyRAM+ is designed to facilitate the use of state-of-the-art models to conduct robust, repeatable assessments of safety, hazards, and risk. HyRAM+ integrates deterministic and probabilistic models for quantifying leak sizes and rates, predicting physical effects, characterizing hazards (thermal effects from jet fires, overpressure effects from delayed ignition), and assessing impacts on people. HyRAM+ is developed at Sandia National Laboratories to support the development and revision of national and international codes and standards, and to provide developed models in a publicly-accessible toolkit usable by all stakeholders. This document provides a description of the methodology and models contained in HyRAM+ version 5.0. The most significant change for HyRAM+ version 5.0 from HyRAM+ version 4.1 is the ability to model blends of different fuels. HyRAM+ was previously only suitable for use with hydrogen, methane, or propane, with users having the ability to use methane as a proxy for natural gas and propane as a proxy for autogas/liquefied petroleum gas. In version 5.0, real natural gas or autogas compositions can be modeled as the fuel, or even blends of natural gas with hydrogen. These blends can be used in the standalone physics models, but not yet in the quantitative risk assessment mode of HyRAM+.

03 NATURAL GAS↗

DOE OSTI2023

Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+) Version 5.1 Technical Reference Manual

The HyRAM+ software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen, natural gas, and autogas systems. HyRAM+ is designed to facilitate the use of state-of-the-art models to conduct robust, repeatable assessments of safety, hazards, and risk. HyRAM+ integrates deterministic and probabilistic models for quantifying leak sizes and rates, predicting physical effects, characterizing hazards (thermal effects from jet fires, overpressure effects from delayed ignition), and assessing impacts on people. HyRAM+ is developed at Sandia National Laboratories to support the development and revision of national and international codes and standards, and to provide developed models in a publicly-accessible toolkit usable by all stakeholders. This document provides a description of the methodology and models contained in HyRAM+ version 5.1. The most significant changes for HyRAM+ version 5.1 from HyRAM+ version 5.0 are updated default leak frequency values for propane, new default component counts for different fuel types, and an improved fuel specification view in the graphical user interface.

02 PETROLEUM↗

DOE OSTI2022

Mesoscale modeling of microstructure-dependent thermal conductivity in U-Zr fuels

In uranium-zirconium (U-Zr) based metallic fuels, different phases can form at different compositions and temperatures. Typically, lamellar δ-UZr 2 and α-U phases are the dominant microstructures in U-rich U-Zr alloys at temperatures below 880 K. In this work, a finite element method based mesoscale modeling technique is used to calculate the effective thermal conductivities of such heterogeneous microstructures, using the thermal conductivities of two individual phases and their interphase thermal resistance (Kapitza resistance) as input parameters. The Kapitza resistance between δ-UZr 2 and α-U is determined at different temperatures, which shows an approximately T 3 dependence in the temperature range between 300 and 800 K. In addition, the Kapitza resistance exhibits a strong dependence on the aspect ratio of the δ-UZr 2 phase. Further, an analytical model is therefore developed to quantify the effects of both temperature and δ-UZr 2 aspect ratio on the Kapitza resistance. Using this newly developed Kapitza resistance model, the effective thermal conductivities of a number of δ-UZr 2 + α-U heterogeneous microstructures in U-Zr alloys, including non-lamellar microstructures, can be estimated accurately.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

General relativistic hydrodynamic simulations of binary strange star mergers

We perform fully general-relativistic simulations of binary strange star mergers considering two different approaches for thermal effects. The first uses a cold equation of state (EOS) derived from a modified version of the MIT bag model which is then supplemented by a Γ-law correction. The second approach employs a microphysical description of the finite-temperature effects. We describe results obtained with the two treatments, highlighting the influence of thermal effects. We find that the postmerger dynamics differs significantly in the two cases, leading to quantitative differences in the postmerger gravitational-wave spectrum and ejecta mass. The peak frequency of the postmerger gravitational-wave emission is consistent with the established quasi-universal relations for binary neutron star mergers and as a result, our simulations cannot distinguish between mergers of neutron stars and those of strange stars. Our models with realistic treatment of finite-temperature effects produce a significant amount of ejecta ≳0.02 M ⊙ . Here, the resulting flux of strangelets near the Earth, computed assuming that all neutron star mergers are in fact strange-stars mergers and that the binary considered here is representative, is in tension with experimental upper limits. As such, our results tentatively disfavor a scenario in which strange-quark matter is the lowest energy state of matter.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Bimodal particle distributions with increased thermal conductivity for solid particles as heat transfer media and storage materials

Solid particles are being considered in several high temperature thermal energy storage systems and as heat transfer media in a variety of advanced power generation systems, particularly in concentrated solar power plants. The downside of such an approach is the low overall heat transfer coefficients caused by the inherently low thermal conductivity values of the low-cost solid media when coupled to heat exchanger for the power cycle working fluid. Choosing the right particle size distribution, emittance, and material of the solid media can all make a substantial difference in packed bed thermal conductivity. Current research though exclusively focuses on continuous unimodal distributions of particles. Here, in this work, we propose the use of a binary particle system with a bimodal size distribution to significantly increase packed bed thermal conductivity by reducing packed bed porosity. This is the first study related to ceramic solid particle heat transfer that has considered the thermal conductivity of non-unimodal size distributions at room and elevated temperatures. The following study found that for the binary particle system using Carbo particles CP 16/30 – CP 70/140 where the large particle volume fraction was 50% there was an 17–47% increase in packed bed thermal conductivity when compared with a nearly unimodal particle size distribution of CP 16/30 between 50 and 300 °C. Two different porosity and effective thermal conductivity models were studied, with one providing better prediction of porosity but both effective thermal conductivity models providing less predictive capacity. Importantly this approach can have a substantial impact of thermal performance, with little to no impact on the particle cost.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Fully thermal meta-GGA exchange correlation free-energy density functional

The application of density functional theory to materials in the warm dense matter regime has motivated the development of exchange-correlation functionals which incorporate proper, explicit temperature dependence. Previous work has yielded fully-thermal exchange-correlation free energy functionals at the local density approximation (LDA) and generalized gradient approximation (GGA) levels of refinement. Recently an additive thermal correction scheme was utilized to construct a meta-GGA exchange-correlation (XC) functional in which thermal effects are treated at the GGA level. Here, the f TSCAN free-energy XC functional presented here includes thermal effects through the meta-GGA level in the context of the SCAN (strongly constrained and appropriately normed) ground-state functional. The f TSCAN functional provides generality while achieving similar performance to a thermal GGA functional at high temperatures, e.g. pressures within 1% of path integral Monte Carlo simulations of warm dense hydrogen, and a significant improvement over ground-state functionals. At low temperatures, f TSCAN demonstrates improvements in accuracy relative to lower-level and deorbitalized functionals, indicating that calculations using f TSCAN may be expected to perform well across experimentally relevant densities and pressures.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Heat Transfer Characteristics of Particle Flow Through Additively Manufactured (SS 316L) Lattice Frame Material Based on Octet-Shape Topology

Abstract This paper presents experimentally obtained heat transfer characteristics of additively manufactured lattice frame material based on Octet-shaped unit cell. Binder jetting technology was used to print lattices in Stainless Steel 316L material. Lattice porosities ranging from 0.75 to 0.9 were investigated where thermal transport characteristics were obtained for void space occupied by air and particles. Particle diameters were varied from 266–966 microns. Effective thermal conductivity and averaged heat transfer coefficient was calculated through steady-state experiments. It was found that presence of lattice enhances the effective thermal conductivity by 2–4 times when compared to packed bed of particles alone. Furthermore, for gravity-assisted particle flow through lattice panel, significantly high convective heat transfer coefficients ranging from 200–400 W/m2K were obtained for the range of particle diameters tested. The superior thermal transport properties of Octet-shape based lattice frame material for particle flow through them makes it a very promising candidate for particle-to-supercritical carbon dioxide (sCO2) heat exchanger in concentrating solar power (CSP) application.

Aider, Youssef↗

DOE OSTI2021

High-temperature corrosion of a nickel-based alloy in a molten chloride environment – The effect of thermal and chemical purifications

There is currently an ever-increasing demand for higher process efficiencies in next generation (Gen3) concentrating solar power (CSP). Higher process efficiencies may be procured by increasing the operating temperature, and simultaneously, minimizing the degradation of materials used for construction of CSP plants (e.g., piping, thermal storage tanks, solar receivers and heat exchangers). Thus, understanding materials corrosion in the presence of molten salt mixtures used as thermal energy storage media and heat transfer fluids is indispensable for CSP development. The present paper provides insights into the effects of salt purification on the corrosion of a nickel-based alloy (Haynes 230) isothermally exposed to a stagnant chloride-based salt mixture at 800 °C. The MgCl 2 -based salt mixture was thermally dehydrated and chemically treated with (0.1 and 0.5 wt %) elemental magnesium. Results reveal the electrochemical nature of the corrosion process, and the formation of corrosion products such as oxides (MgO, MgCr 2 O 4 , and MgAl 2 O 4 ) and nitrides (CrN) on the alloy surface and in sub-surface regions. Magnesium additions enhanced the ability to resist corrosion by reducing the concentration of impurities (H 2 O, MgOH + , OH - species) and polarizing the alloy surface. The formation of nitrides in all cases studied indicates the impact of using nitrogen as a protective gas in the system. Results also reveal that a single step treatment of the salt using metallic Mg could be considered as a measure to control the salt's impurity level, e.g., if required for system control.

14 SOLAR ENERGY↗

DOE OSTI2023

Laboratory Experiments Examining the Effect of Thermal and Mechanical Processes on Hydraulic Transmissivity Evolution

Using laboratory slide-hold-slide experiments, at temperatures from 22 to 200 degrees C, to examine effects of fracture reactivation and quasi-static loading on the evolution of fluid transport properties of simulated fractures in Westerly granite. At all temperatures, the in-plane hydraulic transmissivity consistently decays during hold periods resulting in an overall reduction in transmissivity. During the first three to fifteen hours of an experiment, transmissivity decreases rapidly due to the generation of wear products, development of a sliding surface, and compaction of the resulting gouge. Once the sliding surface has developed, the long-term transmissivity decay rate at 22 and 100 degrees C is significantly lower than the transmissivity decay rate during the initial 3-15 hours of the experiment. However, at 200 degrees C, the decay of hydraulic transmissivity remains high throughout the experiment. The long-term decay of hydraulic transmissivity can be fitted with a power law model with more rapid reduction of hydraulic transmissivity at higher temperature. Periods of sliding on the fracture surface result in transient increases in the transmissivity, due to shear dilation, as is expected for Coulomb materials. These transients are superimposed on the long-term decay. When sliding ceases and a new hold period commences, there is a rapid reduction in transmissivity and return to the long-term rate of transmissivity decay. The rate of decay of the transmissivity transients is inversely correlated with temperature, in contrast to the long-term decay and the expected behavior for processes like subcritical crack growth and indentation creep. The higher decay rates that are observed during the initial 3-15 hours of the tests and following sliding, are associated with times that the porosity of the gouge is expected to be high. The difference in decay rates suggests that when the gouge is driven far from equilibrium by active shearing, densification may be dominated by a different mechanism from long-term compaction.

15 GEOTHERMAL ENERGY↗

DOE OSTI2026

Infrared triggered dwell and active cooling thermal control effects on microstructural uniformity in DED

Directed Energy Deposition (DED) offers rapid large scale fabrication, but difficulty in delivering consistent microstructures and properties hinders the use of DED fabricated components in safety or performance critical applications. Variability stems from the complex thermal cycles generated by the toolpath used to print the required geometry. Several practical methods have become established in DED to regulate overheating, such as active cooling of the baseplate structure or the use of an infrared camera to inject interlayer pauses to ensure the top layer of the component cools to a set temperature, which have been shown to affect microstructure. However, no critical assessment has been performed as to how effective these controls are in promoting microstructural uniformity in the context of complex layer timing commonly generated by non-prismatic geometries. Here we show how controls influence the thermal field, phase transformations, and dynamic annealing of a low-temperature transformation steel using infrared imaging and operando neutron diffraction. Counterintuitively, common thermal homogenization process controls can reduce microstructural uniformity because these approaches stabilize peak temperature while overlooking temperatures near the solid-state phase transformation fronts. Instead, the cyclic reheating induces spatially-variant dynamically annealed regions which can be modulated via control parameters. We show that these controls have spatially linked effects centimeters away from the active weld, which implies that microstructure control must co-optimize thermal input across many subsequent layers. In conclusion, our results demonstrate the pressing need for higher order controls that integrate predictive elements of simulation data to stabilize printed properties for future qualification of DED components.

Directed energy deposition↗

DOE OSTI2025

Nonlocal effects on thermal transport in hydrodynamic simulations of unmagnetized MagLIF-relevant gaspipes on NIF

We present simulations of heat flow relevant to gaspipe experiments on the National Ignition Facility to investigate kinetic effects on transport phenomena. D 2 and neopentane (C 5 H 12 ) filled targets are used to study the laser preheat stage of a MagLIF scheme where an axial magnetic field is sometimes applied to the target. Simulations were done with the radiation-MHD code HYDRA with a collision-dominated fluid model and the SNB nonlocal electron thermal conduction model. Using the SNB model to evolve the electron temperature increased the heat front propagation of neopentane gas targets compared to a local model by limiting radial heat flow. This increases electron temperature near the axis, which decreases laser absorption. We find that the effect of heat flow models on temperature profiles and laser propagation is modest. Beyond the SNB model, we utilize HYDRA to initialize plasma conditions for the Vlasov–Fokker–Planck K2 code. We run K2 until a quasi-steady state is reached and examine the impact of kinetic effects on heat transport. Although axial heat flow is well predicted by fluid models, the fluid model consistently overpredicts radial heat flow up to 150% in regions with the largest temperature gradient of D 2 filled gaspipes. On the other hand, the SNB nonlocal electron conduction model is found to be adequate for capturing kinetic heat flow in gaspipes.

Lau, Ryan Y. [Univ. of Colorado, Boulder, CO (Unit↗