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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.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Interface and Thermophysical Properties of R 32 Refrigerant

Driven by the urgent demand for efficient cooling in microelectronics and advanced thermal management systems, difluoromethane (R32/CH 2 F 2 ) has emerged as a promising candidate owing to its favorable thermophysical properties, including high heat transfer efficiency and low viscosity. While bulk properties such as density, viscosity, and thermal conductivity have been widely studied, interfacial properties, including surface tension and interfacial thickness, remain comparatively underexplored, despite their importance in phase-transition dynamics. Here, we perform molecular dynamics (MD) simulations from 180 to 300 K using an optimized transferable force field for fluoropropenes with enhanced electrostatics to assess both bulk and interfacial behavior of R32. Simulations reproduced density within ±2.1%, viscosity within 3.05%, and thermal conductivity within 7.41% of NIST reference data. Heat capacities (C p and C v ) were predicted within 5%. For interfacial properties, surface tension trends were reproduced within 13.58% deviation, and the vapor–liquid coexistence curve closely matched reference data, yielding a critical temperature of 345.7 K (1.6% deviation) and a critical density of 0.397 g/cm 3 (6.4% deviation). Importantly, the vapor–liquid interface exhibited pronounced temperature-dependent broadening across the 180–290 K range. This behavior correlates with increasing molecular kinetic energy, reduction in intermolecular cohesive interactions, and a progressive loss of preferential dipole alignment, which collectively enhance thermal fluctuation amplitudes at elevated temperatures. These validated results provide predictive molecular-level insights, particularly for interfacial properties that remain less characterized. By reducing property prediction errors in key parameters such as critical temperature, this work provides reliable inputs for heat-exchanger and system models. Such correlations can support optimized component sizing, improved performance, and reduced refrigerant charge. Beyond R32, the methodology offers a transferable framework for blended and next-generation low-GWP refrigerants, contributing to sustainable thermal management aligned with the 2027 EU F-Gas regulation and 2030 Kigali Amendment.

Fluids↗
DOE OSTI2025

Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO 2 and UO 2

The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which is well suited for capturing phonons and phonon-related properties. Our approach is based on direct comparisons of the second- and third-order irreducible derivatives (IDs) between an EIP and the Born–Oppenheimer potential within density functional theory (DFT) calculations. IDs fully exploit space group symmetry and allow for training without redundant information. We demonstrate the fidelity of our approach in the context of ThO 2 and UO 2 , where we optimize parameters of an embedded-atom method potential in addition to core–shell interactions. Our EIPs provide thermophysical properties in good agreement with DFT and outperform widely utilized EIPs for phonon dispersion and thermal conductivity predictions. Reasonable estimates of thermal expansion and formation energies of Frenkel pairs are also obtained.

empirical interatomic potential↗
DOE OSTI2025

Smaller and faster: a review of conventional and nanocalorimetry techniques for determining thermophysical properties of nuclear materials

Thermal analysis of nuclear materials is critical for the advancement of nuclear technology. The heat effects associated with heat capacity, phase transformation, and radiation damage can be measured with conventional calorimeters. However, conventional calorimetric techniques are often restricted in terms of heating rate and sample mass, especially when studying the limited amounts of materials subject to extreme conditions. In this review, we summarize conventional calorimetric studies of critical thermophysical and thermochemical properties of pure actinide metals (U, Np, Am, Pu), fast reactor metallic fuel alloy systems (U–Zr, U–Pu–Zr, Pu–U, Pu–Zr), and actinide oxides that are primary constituents or transmutation products in light water reactor fuel rods (U–O, Np–O, Am–O, Pu–O, Pu–U–O). Adiabatic and drop calorimetry have been the primary techniques used for these studies, however the development of fast scanning calorimetry using micro-electro-mechanical-based systems allows determination of thermodynamic properties from smaller sample masses. We report recent investigations that leverage the fast heating rates of nanocalorimetry by itself or combined with other characterization techniques. Furthermore, we then discuss opportunities for nanocalorimetry to provide solutions to some of the technical challenges inherent in thermal analysis of nuclear materials, namely a reduction in sample activity, emulating heating transients, investigation of phase evolution in irradiated samples, and characterization of radiation damage evolution. Nanocalorimetry has the potential to significantly advance the understanding of thermophysical properties in nuclear materials and thus accelerate the development of nuclear technology.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Thermophysical Properties of a Uranium Nitride–Molybdenum-Tungsten Composite Fuel for Nuclear Thermal Propulsion

The thermal conductivity of a ceramic-metal composite consisting of 60 vol % uranium nitride incorporated into a molybdenum-tungsten matrix has been measured up to a temperature of 1200°C. Compositing nuclear fuel with refractory materials is considered a viable way to improve the thermal and mechanical properties of fuels, and more recently, has been investigated as a way to improve hydrogen compatibility in a nuclear thermal propulsion rocket reactor. Here, we demonstrate that high-density composites can be produced from direct current sintering and that the resulting thermal conductivity is improved compared to the pure.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Thermophysical Properties of NaCl–UCl 3 –PuCl 3 Molten Salts: A Combined Computational and Experimental Study

Actinide-bearing molten salts for use as fuels are an essential part of next generation molten salt reactors. Yet, numerous multicomponent salt mixtures are underdeveloped or have not been investigated. Here, this study, based on a combination of experimental and modeling techniques, is dedicated to determining and understanding a variety of properties of the ternary system of NaCl–UCl 3 –PuCl 3 , which represents a scenario for burnup of NaCl–UCl 3 fuel, at two compositions (∼10 and 5 mol % PuCl 3 in eutectic NaCl–UCl 3 pseudobinary) and a range of temperatures. Evaluation of the heat flow and mass loss data showed the 0.61NaCl–0.30UCl 3 –0.09PuCl 3 salt had a melting temperature of 551 ± 5 °C. Two additional thermal effects were observed occurring at approximately 410 and 494 °C. The transition occurring at 410 °C may be due to the presence of oxide in the salt. Extrapolation of thermodynamic data indicates the transition occurring at 494 °C is due to the formation of a liquid phase. Experimental testing determined the density of this system is a linear function of temperature and can be represented by the equation ρ = 4.014–0.0010T(°C), R 2 = 0.992. Additionally, by using atomistic modeling, we found that increasing the PuCl 3 content from 5 to 10 mol % led to the formation of larger Pu 3+ clusters and slower transport of ions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Thermophysical properties of the Ghareb formation relevant for nuclear waste disposal

The Ghareb formation, a shallowly buried porous chalk in Israel, is currently a candidate for nuclear waste disposal. The potential repository is somewhat unique for its host rock and emplacement in shallow (500 m) engineered large diameter boreholes. Herein, the thermal properties of the Ghareb are determined to support design and performance assessment; the relevant properties measured are thermal conductivity, specific heat capacity, thermal diffusivity, and thermal expansion coefficient along with their relationship with varying temperature. For the temperature range of 40 to 275 °C, the thermal conductivity ranges from 0.30 to 1.10 W/m·K, the thermal diffusivity ranges from 0.20 to 0.72 mm 2 /s, and volumetric heat capacity ranges from 0.86 to 2.00 MJ/m 3 ·K. Thermal strain measurements were used to estimate the linear thermal expansion coefficient to be 6·10 –4 –9·10 –2 °C -1 from 40 to 300 °C. These measured properties were used in a thermomechanical model to estimate near-field stresses an hour and 10 years after waste emplacement; the borehole was found to be stable. Thermal loading after 10 years was predicted to elevate local pore pressures by 1–1.5 MPa. The laboratory measurements coupled with analyses are the first attempts at performance assessment characterization for this first of its kind potential repository setting with this chosen host rock.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Thermophysical Properties of Ti3SiC2 MAX Phase Composites with SiC Reinforcement

In the present work, dense (∼100%) Ti 3 SiC 2 composites (TSC) are processed along with 20 vol% of SiC reinforcement (TSC20) via spark plasma sintering at 1400°C, 40 MPa, 15 min, and dynamic vacuum environment. Thermal expansion of both the composites increases from RT to 1273 K and linear fitting of data yields coefficient of thermal expansion (CTE) of 9.4 × 10 −6 K −1 for TSC which decreases to 8.3 × 10 −6 K −1 for TSC20. With increase in temperature from RT to 773 K, specific heat for both TSC and TSC20 composites is observed to increase from 598-850 J.kg −1 .K −1 , whereas thermal diffusivity and thermal conductivity values decrease with testing temperature. SiC reinforcement in Ti 3 SiC 2 resulted in improved thermal diffusivity from 12.7 to 18.7 mm 2 .s −1 and thermal conductivity from ∼57 to ∼79 W.m −1 .K −1 at RT. However, with increase in temperature (773 K), thermal diffusivity and conductivity decrease, and values get closer for both TSC and TSC20 composites. Further extrapolation of thermal conductivity data showed cross-over at ∼973 K due to domination of phonon-phonon scattering and thus lower values of thermal conductivity for TSC20 than TSC. Therefore, reduced CTE and higher thermal conductivity of TSC20 make it a viable choice for applications in high temperatures.

36 MATERIALS SCIENCE↗
NASA NTRS1969

Thermophysical properties of sodium

Assessment is given of physical and thermodynamic properties of sodium. FORTRAN subroutine computes enthalphy and entropy of sodium in given state, and composition, molecular weight, volume, and compressibility factor of corresponding vapor. Tabular results for saturated liquid and vapor are presented for a 500-2500 degree F range.

Golden, G. H.↗
DOE OSTI2025

An Overview of the Molten Salt Thermal Properties Database–Thermophysical, Version 4.0 (MSTDB-TP V.4.0)

A central repository of thermophysical and thermochemical properties of molten salt compositions of relevance to molten salt reactors (MSRs) is vital in supporting the broad community of MSR developers, who are at various stages of developing and deploying their reactor designs. In general, these MSR designs differ significantly from developer to developer (e.g., with respect to the hardness of the neutron spectra, level of fissile loading, target multicomponent temperatures and power levels, and moderating capabilities). Therefore, the fuel and coolant salts being considered vary greatly: they may be chlorides or fluorides, they utilize different actinides at different ratios, and the cations in the melt are selected based on perceived advantages and disadvantages. Considering the general need for thermal properties, and the vastness of the array of potential candidate salt mixtures, the Molten Salt Thermal Properties Database (MSTDB) was initiated in 2018 with the goal of providing thermophysical and thermochemical characterization of key molten salt compounds and mixtures across their temperature and compositional domains. The MSTDB is thus divided into the thermophysical arm (MSTDB-TP) and the thermochemical arm (MSTDB-TC). The MSTDB is an effort funded by the Department of Energy, Office of Nuclear Energy (DOE-NE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, and the MSR Campaign. This report provides an overview of the MSTDB-TP v4.0 in terms of the data contained within, the state of the tools used to access the data, the availability of predictive models that leverage the raw data in the database, the preliminary status of developmental efforts that are currently underway, and an account of future goals for MSTDB-TP. The primary goal for the update from MSTDB-TP v.3.1 to v4.0 was the incorporation of surface tension data into the database; this property is important for thermal hydraulics modeling and species transport in other tools that have been developed under the NEAMS program. A breakdown of the surface tension data that have been added into MSTDB-TP v4.0 is provided herein, and the manner in which the quality of the data has been assessed is also documented. For MSTDB-TP v4.0, newly published thermophysical property data—primarily from collaborative experimental efforts under the MSR Campaign—have been incorporated into the database, and the resulting expansion is documented here. Because of the size to which MSTDB-TP has grown, the raw data format has now been recast into JavaScript Object Notation (JSON) format for easier connection with the MSTDB-TP application programming interface (API). Saline; the pre-existing comma-separated value (CSV) format has been deprecated but is still maintained, accessible, and up to date. As a final effort in packaging the MSTDB-TP v4.0 update, the graphical user interface (GUI) for MSTDB has been updated to allow full accessibility to the density and viscosity predictive models, which are based on Redlich-Kister expansions of MSTDB-TP raw data. Some other major aspects of this report, in terms of preliminary and future work, include: (1) documentation of the formalism and preliminary testing of a kinetic theory model that may act as a predictive model for thermal conductivity; (2) documentation of the candidate predictive models that may be considered in the future for surface tension, making use of the surface tension data now in MSTDB-TP v4.0; (3) a preliminary account of a data collection process that will enable the filling of additional gaps within MSTDB-TP, namely with data which have been collected computationally (e.g., through ab initio molecular dynamics).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Expansion dynamics of femtosecond laser-induced plasmas: Influence of thermophysical plasma properties

This study investigates the expansion dynamics of femtosecond laser-induced plasmas, emphasizing the impact of plasma thermophysical properties and ambient gas composition. Through shadowgraphy experiments and multiphase computational fluid dynamics (CFD) simulations, the influence of parameters such as heat capacity, molecular weight, and thermal conductivity on plume morphology, shockwave evolution, and energy dissipation mechanisms is examined. A mixture multiphase model is implemented to capture the interaction between the plasma and the surrounding gas. Simulation results reveal that plasma expansion is strongly inertia-driven. Results show that differences in plasma properties and ambient conditions affect the shape and temperature distribution of the expanding plume. The early-stage dynamics are primarily dictated by pressure forces, whereas thermal and viscous effects play a growing role in the plume's behavior during later stages of expansion. The CFD findings show the necessity of accurate initial condition characterization, including crater geometry and plasma pressure and temperature, for reliable modeling of plasma evolution in laser ablation processes.

CFD modeling↗
DOE OSTI2025

Material properties of aqueous potassium acetate solutions for use in liquid desiccant air conditioning

We present thermophysical properties of aqueous potassium acetate solutions relevant to their application as a liquid desiccant in air-conditioning systems. Liquid desiccant air conditioners could provide up to 80% energy savings compared to high-efficiency vapor compression air conditioners. However, the commonly used liquid desiccants, particularly chloride salt solutions, are highly corrosive. This precludes the use of metallic components, necessitating specialized plastics and thereby driving up cost, weight, and limiting operational temperature and pressure ranges. Potassium acetate has been identified as a less corrosive alternative, potentially enabling broader material compatibility in LDAC components. In this study we systematically measured and modelled key thermophysical properties of KAc solutions density, vapor pressure, viscosity, specific heat capacity, phase behavior, and diffusion coefficient across a range of concentrations (10 - 70wt%) and temperatures. For instance, KAc exhibits a vapor pressure of 3.1 kPa at 50wt% and 40degrees C, demonstrating dehumidification capability comparable to chloride salts. By providing an extended dataset and associated models, this work advances the understanding needed to design energy-efficient, corrosion mitigating LDAC system.

36 MATERIALS SCIENCE↗