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At least 163 records · Page 9

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DOE OSTI2024

Predicting thermophysical properties of molten salts in the MgCl 2 -NaCl-KCl-LiCl system with a shell-model potential

Ternary eutectic salts composed of MgCl 2 , NaCl, and KCl, referred to as MNK salts, have recently emerged as promising candidates as high-temperature heat transfer fluids and thermal energy storage media. Here we performed classical molecular dynamics (MD) simulations to predict the densities, specific heat capacities, viscosities, and ionic self-diffusivities for MNK salts over a wide temperature range. The impact of LiCl additive on their thermophysical properties was also investigated. To capture the electronic polarization of Cl anions by neighboring cations, we developed a novel shell-model potential using the force-matching method and a dataset of ab initio calculated interatomic forces. Our extensive MD simulations predict structure and properties for pure salts and binary/ternary salt mixtures in the MgCl 2 -NaCl-KCl-LiCl system in overall good agreement with available experimental and theoretical data, which corroborates the accuracy and reliability of our developed potential.

36 MATERIALS SCIENCE↗

DOE OSTI2026

DEMO-FTES: Development, Monitoring, and Control of Fracture Thermal Energy Storage in Crystalline Rock Formations (CRADA Final Report)

The DEMO-FTES project investigated the feasibility of Fracture Thermal Energy Storage (FTES) as a seasonal energy storage solution in crystalline rock formations. FTES leverages hydraulically induced fractures to exchange heat between circulating fluids and the surrounding rock mass, enabling long-term thermal energy retention due to the high specific heat and low thermal conductivity of rock. This approach has the potential to reduce heating and cooling energy demands and enhance building energy resilience. The project combined dimensional analysis, numerical modeling, laboratory experiments, and meso-scale field tests to evaluate FTES performance and advance its technology readiness level from 3 to 5. Scaling analysis identified key dimensionless parameters governing heat transfer and fluid flow, ensuring laboratory and field tests were representative of larger-scale systems. Numerical simulations using TOUGH and iTOUGH2 frameworks supported experiment design and interpretation, modeling fracture geometry, thermal-hydraulic behavior, and thermo-mechanical coupling. Laboratory tests at EPFL involved creating single and multiple fractures in 25 cm cubic samples of Gabbro and Granite under true triaxial stress.

25 ENERGY STORAGE↗

DOE OSTI2024

PINCH POINT ANALYSIS OF GAS COOLERS IN TRANSCRITICAL R1336mzz(Z) HIGH-TEMPERATURE HEAT PUMPS

The majority of high-temperature heat pumps (HTHPs) operate subcritical vapor compression cycles, where the maximum sink temperature is limited by the critical temperature of refrigerants. In HTHPs with a sink temperature of ≥ 150°C, transcritical cycles overcome this limitation by rejecting heat in the supercritical regions of refrigerant. Supercritical refrigerants in gas coolers have a large temperature glide and substantial nonlinear variation in specific heat capacity vs. temperature. Closely matching the refrigerant glide temperature and the heat sink temperature profile greatly impacts the heat transfer characteristic of gas coolers and the overall performance of HTHPs. This study conducts a pinch point analysis for the gas cooling process of supercritical R1336mzz(Z) in HTHPs. A finite volume element model of a supercritical R1336mzz(Z) counterflow gas cooler is built and solved. This study evaluates the influences of operating conditions, including inlet and outlet of coolants, refrigerant evaporation temperature and superheat degree, pinch temperature difference, and heat rejection pressure, on the performance of HTHPs. The optimal discharge pressures in gas coolers are proposed for industrial spray dryers in providing drying air at 170°C−210°C. The results of the present study help design gas coolers in transcritical R1336mzz(Z) HTHPs.

Wang, Pengtao↗

DOE OSTI2026

Frustrated Magnetism in FeGe 3 O 4 with a Chiral Trillium Network

The discovery of new magnetic ground states in geometrically frustrated lattices remains a central challenge in materials science. Here, we report the synthesis, structural characterization, and frustrated magnetic properties of FeGe 3 O 4 , a newly identified compound that crystallizes in the noncentrosymmetric cubic space group P 2 1 3. In this structure, Fe atoms form an intricate double-trillium lattice with nearest-neighbor Fe−Fe distances of ∼4.2 Å, while Ge 2+ ions mediate magnetic interactions through Fe− Ge−Fe pathways. Field-dependent magnetization at 2 K shows a pronounced nonlinearity, reaching a maximum moment of 2.55(3) μ B /Fe 2+ at 70 kOe without evidence of saturation. Magnetic susceptibility, heat capacity, and neutron scattering collectively reveal the onset of short-range magnetic interactions near 5 K, with no longrange ordering detected down to 0.06 K. Specific heat measurements demonstrate strong frustration: only ∼34% of the expected magnetic entropy is recovered at 2.4 K. Taken together, these results establish FeGe 3 O 4 as a rare example of a geometrically frustrated trillium lattice magnet, offering a promising platform for exploring exotic quantum magnetic phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Lattice dynamics and thermodynamics for δ -plutonium from density functional theory

Here, we present results from density functional theory (DFT) calculations of the lattice dynamics (phonons) and thermodynamics for δ-phase plutonium. The fully relativistic electronic structure is calculated assuming a three-dimensional noncollinear magnetic structure in conjunction with DFT and the general gradient approximation for the electron exchange and correlation interactions. The electronic-structure model is further enhanced by addressing strong orbital-orbital coupling via the conventional orbital-polarization (OP) scheme as has been successfully done for plutonium. The temperature dependence of the phonons is calculated within the self-consistent ab initio lattice dynamics approach. The obtained phonons compare very well with measurements although a modest overestimation of the transverse L-point [ξξξ] phonon is acknowledged. Calculated thermal vibration amplitudes and the associated Debye-Waller temperatures are close to experiments. Lattice, electronic, and magnetic contributions to the heat capacity are predicted and consistent to a few percent with that deduced from experimental data. Good agreement is only achieved when a magnetic contribution to the specific heat is recognized. The parameter-free DFT+OP electronic model is thus capable of predicting phonon properties and thermodynamic behavior of δ-phase plutonium rather accurately.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Widely spaced planes of magnetic dimers in the Ba 6 Y 2 Rh 2 Ti 2 O 17-δ hexagonal perovskite

In this work, we report the synthesis and initial characterization of Ba 6 Y 2 Rh 2 Ti 2 O 17-δ , a previously unreported material, to the best of our knowledge, with a hexagonal symmetry structure. Face-sharing RhO 6 octahedra form triangular planes of Rh 2 O 9 dimers that are widely separated in the perpendicular direction. The material displays a small effective magnetic moment, due to the Rh ions present, and a negative Curie-Weiss temperature. The charge transport and optical band gaps are very similar, near 0.16 eV. A large upturn in the heat capacity at temperatures below 1 K, suppressed by applied magnetic fields larger than μ 0 H = 2T, is observed. A large T-linear term in the specific heat (γ = 166 mJ/mol f.u-K 2 ) is seen, although the material is insulating at low temperatures. These results suggest the possibility of a spin liquid ground state in this material.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Active Lithium Injection for a Real Time Control of the Divertor Heat Flux for Fusion Devices

When the local heat flux exceeds specified flux limit, tungsten PFC surfaces can be damaged, which is not acceptable for a reliable reactor operations. The divertor PFCs are typically designed for a specific heat flux limit usually assuming an average steady-state heat flux which is typically 5–10 MW/m 2 . However, in addition to steady-state heat flux, fusion reactor divertor PFCs could experience transient heat fluxes such as ELMs and/or other magnetic reconnection events which can deposit large transient heat fluxes onto the divertor PFCs. The transient divertor heat flux could be significantly larger than the steady-state heat flux which could damage the solid PFC surfaces. The divertor heat flux can be subjected to additional complications such as the uncertainties in the the divertor strike point heat flux projection. Moreover, there are additional experimental observations of non-axisymmetric power flux which can occur under non-axisymmetric magnetic perturbations. The liquid lithium (LL) PFCs is more resilient against such transient heat fluxes as they could evaporate LL as needed and the lost LL can be then replenished afterward. In this paper, we analyze a case for a transient divertor heat pulse of 1 MJ in 10 ms for a ITER-size reactor. This is a small perturbation (~ 0.1%) to the expected plasma stored energy compared to the previously analyzed case of 20 MJ heat pulse. Even with this relatively modest heat pulse, the LL surface undergoes ~ 100 °C temperature rise. However, the resulting LL surface heating without rapid cooldown mechanism could lead to excessive LL evaporation continuing well after the transient heat flux resulting in a significant Li injection of ~ 0.6 mol in about a 200 ms period. This amount of Li injection could cause plasma dilution and performance degradation. On the other hand, an active Li injection capability if optimized could prevent the LL surface temperature rise and thus reducing subsequent Li evaporation into the plasma by a factor of 7 compared to the passive LL PFC case. A crucial tool of active Li injection is a rapid response pellet injector which could inject light impurity pellets before the excessive heat flux could reach the divertor plate causing serious damage. A simple pellet ablation model suggests a favorable pellet deposition profile for smaller ~ 0.1 mm radius pellet with ~ 10–20 m/s velocity. Moreover, if it is possible to inject from the private flux region, the pellet injection efficiency into the high heat flux strike point region can be as high as 80% compared to ~ 50% for the injection from outer radius region. The pellet deposition efficiency can be further improved by designing a shell-pellet which can burst when a certain ablation fraction is reached. Finally, a possible implementation technique using an inductive pellet injector with a rapid time response of a few msec is proposed here which can be tested in NSTX-U.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Anomalous thermodynamic properties of quantum critical superconductors

Recent high-precision measurements employing different experimental techniques have unveiled an anomalous peak in the doping dependence of the London penetration depth which is accompanied by anomalies in the heat capacity in iron-pnictide superconductors at the optimal composition associated with the hidden antiferromagnetic quantum critical point. Here, we argue that finite temperature effects can be a cause of observed features. Specifically we show that quantum critical magnetic fluctuations under superconducting dome can give rise to a nodal-like temperature dependence of both specific heat and magnetic penetration depth in a fully gapped superconductor. In the presence of line nodes in the superconducting gap fluctuations can lead to the significant renormalization of the relative slope of T-linear penetration depth which is steepest at the quantum critical point. The results we obtain are general and can be applied beyond the model we use.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Ferromagnetism in Pr-rich binary Pr 7 Ru 3 intermetallic compound

We present the synthesis and experimental characterization of the binary intermetallic compound Pr 7 Ru 3 . The polycrystalline sample was prepared by arc melting pure Pr and Ru, followed by homogenization at 500 °C and 600 °C for 48 and 89 h, respectively. Powder x-ray diffraction confirms that Pr 7 Ru 3 crystallizes in an orthorhombic crystal structure (Pnma, space group no. 62) with the lattice parameters: a = 7.3606(7) Å, b = 23.120(1) Å and c = 6.5959(5) Å. Magnetization, resistivity, and heat capacity measurements reveal a ferromagnetic transition in Pr 7 Ru 3 with the Curie temperature T C ~ 24.5 K. The bulk transition is confirmed by a large λ-shape anomaly observed in the specific heat measurement. The magnetic susceptibility above the transition obeys the modified Curie-Weiss law with a positive Curie-Weiss temperature $\ominus$ CW = 30(1) K and an effective magnetic moment of 3.39(1) μ B /Pr. Resistivity data for Pr 7 Ru 3 reveals metallic-like behavior with a clear anomaly at the transition temperature which is smeared by an applied magnetic field. We also synthesized high-quality nonmagnetic analog La 7 Ru 3 for which superconducting transition is observed with T c = 1.95 K, in agreement with the literature.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Synthesis and Thermophysical Property Determination of NaCl-PuCl3 Salts

Currently, a knowledge gap exists in the available data and understanding of thermophysical properties relating to fresh fuel salts, especially those containing plutonium. Determination of this data is necessary for the design and construction of test reactors, as well as the licensing of future commercial molten salt reactors. Thermophysical properties such as melting temperature, salt stability, density, and heat capacity were determined on synthesized eutectic NaCl-PuCl3 and a more sodium rich composition containing 25 mol% PuCl3. These measurements document the baseline properties of the salt as a function of temperature for future experiments on irradiated fuel salt which will provide a holistic perspective on the change of thermophysical properties during reactor operations. It was determined that the NaCl-PuCl3 ingot synthesized for this study contained 63.4 mol% NaCl, 36.3 mol% PuCl3, and was 99.7% pure. Upon heating it was shown that the NaCl- PuCl3 eutectic was stable at temperatures of 800°C. The onset of melting occurred at 541°C and the enthalpy of fusion was determined to be 140.7 ± 8.4 J/g. Specific heat capacity measurements showed a slightly decreasing trend with respect to temperature in the liquid phase ranging from 0.67 to 0.57 J/g·K, with an average value of 0.637 ± 0.03 J/g·K (104 ± 5 J/mol·K) between 500 to 720°C. Three independent trials of the molten NaCl-PuCl3 eutectic salt found the density to be ?(T) = 3.8589 – 9.5342·10-4 T(°C), validated between 500 to 800°C. In addition to salt synthesis and experimentally determining thermodynamic properties, Ab Initio molecular dynamic (AIMD) simulations were used to calculate density and heat capacity values.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

THERMODYNAMIC PROPERTIES OF SRF NIOBIUM

Bulk and thin films of niobium are the materials of choice in fabricating superconducting radio frequency (SRF) cavities for modern particle accelerators and quantum computing applications. The thermodynamic properties of Nb are of particular interest in heat management in cryogenic environments. Here, we report the results of measurements of the thermodynamic properties of niobium used in the fabrication of SRF cavities. The temperature and magnetic field dependence of thermal conductivity, Seebeck coefficient, and specific heat capacity was measured on bulk niobium samples.

Dhakal, Pashupati↗

DOE OSTI2026

Stochastic Thermo-Hydro Modeling and Neural Network Surrogate Development for Thermal Resource Assessment of the Galleries-to-Calories Geobattery

The Galleries-to-Calories Geobattery concept explores the use of abandoned coal mine workings for large-scale thermal energy transport and storage. The system involves injecting waste heat from a supercomputing facility into flooded mine galleries, where groundwater flow can store and transport thermal energy for potential recovery in downgradient district heating and cooling applications. To evaluate the feasibility and performance of the Geobattery under geological and operational uncertainty, we developed a suite of stochastic thermo-hydrological (TH) simulations using Monte Carlo sampling of key uncertain parameters (e.g., permeability, porosity, thermal conductivity, specific heat capacity) and operating conditions (e.g., injection rate, injection temperature). Results identified injection rate and temperature as the most influential parameters governing thermal front propagation, while the geometry of the room-and-pillar structure played a critical role in directing the extent and orientation of thermal advancement. Optimal combinations of material properties for maximizing heat recovery were also determined. To address the high computational cost of coupled-process stochastic modeling, we trained a neural network surrogate model on 24,000 physics-based realizations, achieving an R² > 0.99 and MAE < 0.1 for temperature predictions at monitoring locations. This surrogate enabled an additional 100,000 realizations for global sensitivity analysis and probabilistic thermal resource assessment. The integrated stochastic physics–surrogate modeling framework offers a computationally efficient tool for quantifying uncertainty, identifying key drivers, and informing early-stage design decisions for Geobattery systems.

15 - GEOTHERMAL ENERGY↗

DOE OSTI2022

Mechanisms of stored energy release in silicon carbide materials neutron-irradiated at elevated temperatures

Understanding the stored energy release behavior of SiC is crucial for the design of SiC-based fuel cladding for light water reactors because stored energy release affects response during accident conditions. Differential scanning calorimetry was used to evaluate the stored energy of monolithic SiC and SiC fiber–reinforced SiC matrix composite variants following neutron irradiation under light water reactor–relevant dose and temperature conditions. The tests were performed at heating rates of 0.5, 3, and 20 K/min up to 1,273 K. The onset temperature of the energy release roughly corresponded to the irradiation temperature, and energy release was delayed as the heating rate increased. The monolithic and composite specimens exhibited similar stored energy release behavior up to ~1,000 K, and above that temperature, the energy release depended more on material type. The energy release measured in this study is below the material-specific heat capacity at temperatures below ~1,000 K but exceeds it under certain material and annealing conditions at temperatures above ~1,000 K. The amount of irradiation-induced volumetric swelling of the specimens was an indication of the total stored energy. Based on this observation, the energy release behavior was described by a swelling recovery model.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Thermal Property Characterization of Molten Salt Reactor–Relevant Salts

The thermochemical and thermophysical properties of molten salt systems are necessary input for the design, licensing, and deployment of molten salt reactor concepts. The thermochemical and thermophysical property measurement capabilities being used and developed at Oak Ridge National Laboratory (ORNL) include liquid density, volumetric thermal expansion, viscosity, vapor pressure, phase behavior, and heat capacity and thermal conductivity measurement capabilities. Properties of eutectic LiF-NaF-KF (FLiNaK) and NaCl-KCl are being measured to validate the measurement techniques to be used to provide data to reactor developers and to better quantify the uncertainty of measurements. This report summarizes the status of thermal conductivity, viscosity, specific heat capacity, and density. A method for property estimation using Redlich Kister expansion is also described. This technique will be used to help validate measured properties and to guide future experiments by targeting mixtures or components for which data are uncertain or lacking.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Intra-Annual and Interannual Dynamics of Evaporation Over Western Lake Erie

Evaporation (E) is a critical component of the water and energy budget in lake systems yet is challenging to quantify directly and continuously. We examined the magnitude and changes of E and its drivers over Lake Erie - the shallowest and most southern lake of the Laurentian Great Lakes. We deployed two eddy-covariance tower sites in the western Lake Erie Basin - one located nearshore (CB) and one offshore (LI) - from September 2011 through May 2016. Monthly E varied from 5 to 120 mm, with maximum E occurring in August–October. The annual E was 635 ± 42 (±SD) mm at CB and 604 ± 32 mm at LI. Mean winter (October–March) E was 189 ± 61 mm at CB and 178 ± 25 mm at LI, accounting for 29.8% and 29.4% of annual E. Mean daily E was 1.8 mm during the coldest month (January) and 7.4 mm in the warmest month (July). Monthly E exhibited a strong positive linear relationship to the product of wind speed and vapor pressure deficit. Pronounced seasonal patterns in surface energy fluxes were observed with a 2-month lag in E from R n , due to the lake's heat storage. This lag was shorter than reports regarding other Great Lakes. Difference in E between the offshore and nearshore sites reflected within-lake spatial heterogeneity, likely attributable to climatic and bathymetric differences between them. These findings suggest that predictive models need to consider lake-specific heat storage and spatial heterogeneity in order to accurately simulate lake E and its seasonal dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Thermal relaxation and the complete set of second-order transport coefficients for the unitary Fermi gas from kinetic theory

We compute the complete set of second-order transport coefficients of the unitary Fermi gas, a dilute gas of spin-1/2 particles interacting via an 𝑠 -wave interaction tuned to infinite scattering length. The calculation is based on kinetic theory and the Chapman-Enskog method at second order in the Knudsen expansion. We take into account the exact two-body collision integral. We extend previous results on second-order coefficients related to shear stress by including terms related to heat flow and gradients of the fugacity. We confirm that the thermal relaxation time is given by the simple estimate 𝜏 𝜅 = 𝜅⁢𝑚/(𝑐 𝑃 ⁢𝑇) even if the full collision kernel is taken into account. Furthermore, 𝜅 is the thermal conductivity, 𝑚 is the mass of the particles, 𝑐𝑃 is the specific heat at constant pressure, and 𝑇 is the temperature.

Kinetic theory↗

DOE OSTI2021

Effects of Irradiation on Thermal Properties of Polyurethane Foam

Polyurethane foam is used as a thermal insulator, fire protective material, and impact absorber in the 9977 shipping package. The 9977 shipping package is used to transport special nuclear materials (SNM), and store SNM in the K-area complex at the Savannah River Site. The primary fire-retardant mechanism in the foam is that it produces intumescent char when exposed to high temperatures. Intumescence occurs in the direction of heat application and can allow the foam to “repair” cracks in the event of a mechanical impact, in addition to serving as a secondary thermal barrier with decreased heat conductivity. Because the foam is being used for long-term storage applications, it is vital that it retain its physical, thermal, and mechanical properties over the course of time and with the events of exposure of heat and irradiation. The goal of this project was to determine the effects of gamma irradiation on the thermal properties of polyurethane foam, both in terms of cumulative irradiation and rate of irradiation. At the dose rates and cumulative doses of irradiation measured, there was no correlation between higher cumulative irradiation and thermal stability, specific heat capacity, or chemical structure. Based on the results of the experiments, the fire protective properties in the 9977 shipping containers should be retained with the expected amount of radiation exposure.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Theory of the strange metal Sr 3 Ru 2 O 7

The bilayer perovskite Sr 3 Ru 2 O 7 has been widely studied as a canonical strange metal. It exhibits T -linear resistivity and a T log(1/ T ) electronic specific heat in a field-tuned quantum cr itical fan. Criticality is known to occur in “hot” Fermi pockets with a high density of states close to the Fermi energy. We show that while these hot pockets occupy a small fraction of the Brillouin zone, they are responsible for the anomalous transport and thermodynamics of the material. Specifically, a scattering process in which two electrons from the large, “cold” Fermi surfaces scatter into one hot and one cold electron renders the ostensibly noncritical cold fermions a marginal Fermi liquid. From this fact the transport and thermodynamic phase diagram is reproduced in detail. To conclude, we show that the same scattering mechanism into hot electrons that are instead localized near a 2D van Hove singularity explains theanomalous transport observed in strained Sr 2 RuO 4 .

36 MATERIALS SCIENCE↗