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Results for “specific heat capacity”

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 OSTI2023

Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data

In this work, we present a machine learning approach to calculating electronic specific heat capacities for a variety of benchmark molecular systems. Our models are based on data from density matrix quantum Monte Carlo, which is a stochastic method that can calculate the electronic energy at finite temperature. As these energies typically have noise, numerical derivatives of the energy can be challenging to find reliably. In order to circumvent this problem, we use Gaussian process regression to model the energy and use analytical derivatives to produce the specific heat capacity. From there, we also calculate the entropy by numerical integration. We compare our results to cubic splines and finite differences in a variety of molecules in which Hamiltonians can be diagonalized exactly with full configuration interaction. We finally apply this method to look at larger molecules where exact diagonalization is not possible and make comparisons with more approximate ways to calculate the specific heat capacity and entropy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Correlations for the specific heat capacity of ( U x Pu 1 - x ) 1 - y Gd y O 2 - z derived from molecular dynamics

We report UO 2 is the primary conventional fuel used in most nuclear reactors with Gd 2 O 3 commonly added as a burnable absorber to produce a more level power distribution in the reactor core at the beginning of operation. It can also be mixed with other actinide oxides to produce mixed oxide (MOx) fuel. In this study, molecular dynamics simulations were used to predict the specific heat capacity of Gd-doped PuO 2 , UO 2 and (U, Pu)O 2 MOx accommodating Gd 3+ substituted at cation sites via two charge compensation mechanisms - oxygen vacancy formation and the oxidation of U 4+ to U 5+ . The specific heat capacity values for PuO 2 and UO 2 are in good agreement with other studies showing a distinct peak at high temperatures - above 1800 K. As Gd 3+ is added, the peak height reduces for each composition considered. An analytical fit was applied to the data where Gd 3+ was fully charge compensated by either oxygen vacancies or U 5+ . The expression was then validated by predicting the specific heat capacity for three compositions of (Ux Pu 1-x ) 1-y Gd y O 2-z containing both oxygen vacancies and U 5+ , and compared to molecular dynamics data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2017

Thermophysical Properties of Cold and Vacuum Plasma Sprayed Cu-Cr-X Alloys, NiAl and NiCrAlY Coatings: Specific Heat Capacity - Part 2

Part I of the paper discussed the temperature dependencies of the electrical resistivities, thermal conductivities, thermal diffusivities and total hemispherical emissivities of several vacuum plasma sprayed (VPS) and cold sprayed copper alloy monolithic coatings, VPS NiAl, VPS NiCrAlY, extruded GRCop-84 and as-cast Cu-17(wt.%)Cr-5%Al. Part II discusses the temperature dependencies of the constant pressure specific heat capacities, CP, of these coatings. The data were empirically were regression-fitted with the equation: CP = AT4 + BT3 + CT2 + DT +E where T is the absolute temperature and A, B, C, D and E are regression constants. The temperature dependencies of the molar enthalpy, molar entropy and Gibbs molar free energy determined from experimental values of molar specific heat capacity are reported. Calculated values of CP using the Neumann-Kopp (NK) rule were in poor agreement with experimental data. Instead, a modification of the Neumann-Kopp rule was found to predict values closer to the experimental data with an absolute deviation less than 6.5%. The specific molar heat capacities for all the alloys did not agree with the Dulong-Petit law, and CP is greater than 3R, where R is the universal gas constant, were measured for all the alloys except NiAl for which CP is less than 3R at all temperatures.

Raj, S. V.↗
DOE OSTI2021

Enhancement and maximum in the isobaric specific-heat capacity measurements of deeply supercooled water using ultrafast calorimetry

Knowledge of the temperature dependence of the isobaric specific heat (C p ) upon deep supercooling can give insights regarding the anomalous properties of water. If a maximum in C p exists at a specific temperature, as in the isothermal compressibility, it would further validate the liquid–liquid critical point model that can explain the anomalous increase in thermodynamic response functions. The challenge is that the relevant temperature range falls in the region where ice crystallization becomes rapid, which has previously excluded experiments. Here, we have utilized a methodology of ultrafast calorimetry by determining the temperature jump from femtosecond X-ray pulses after heating with an infrared laser pulse and with a sufficiently long time delay between the pulses to allow measurements at constant pressure. Evaporative cooling of ~15-µm diameter droplets in vacuum enabled us to reach a temperature down to ~228 K with a small fraction of the droplets remaining unfrozen. We observed a sharp increase in C p , from 88 J/mol/K at 244 K to about 218 J/mol/K at 229 K where a maximum is seen. The C p maximum is at a similar temperature as the maxima of the isothermal compressibility and correlation length. From the C p measurement, we estimated the excess entropy and self-diffusion coefficient of water and these properties decrease rapidly below 235 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Characterization of Fuel-to-Coolant Heat Transfer During Reactivity-Initiated Accidents Using Tightly Coupled Thermal Hydraulics and Fuel Thermomechanics

The reactivity-initiated accident (RIA) is a complex scenario with several tightly interacting physical phenomena. Accurately predicting fuel behavior during these transients is difficult due to limitations in the modeling of fuel-to-coolant heat transfer. Common approaches to simulate RIAs involve standalone calculations using either a fuel performance code or a thermal-hydraulic code. The complex interdependencies of thermal-hydraulic and fuel mechanical behavior suggest that a tight coupling between these codes may provide more accurate predictions of fuel-to-coolant heat transfer and cladding mechanical response. Here, RELAP5-3D and BISON are coupled in this paper to simulate RIAs, and a sensitivity analysis is performed to rank key thermal properties and two-phase heat transfer parameters relevant for fuel-to-coolant heat transfer and cladding failure mechanisms in UO 2 –Zircaloy-4 systems. Gas gap conductance, film boiling heat transfer uncertainty, pulse width, fuel-specific heat capacity, and cladding-specific heat capacity were identified as important parameters. Variations in figures of merit resulting from changes to pulse width and the material thermal properties indicate that time-dependent heat transfer rates are significant for safety-relevant mechanical parameters due to the time dependence of cladding ductility and pellet-cladding mechanical interaction loading. The results suggest that the thermal-hydraulic factors have a nonnegligible influence on the thermomechanical solution and vice versa. Tight coupling of both sets of physics is recommended to improve prediction of fuel behavior during RIAs. Highlights include the following: 1. The RELAP5-3D thermal-hydraulic code and the BISON fuel performance code are tightly coupled for simulation of RIA transients with energy depositions at the Zircaloy-4 cladding failure threshold. 2. Departure from nucleate boiling occurred for all simulated cases. Due to the ductility of fresh fuel, substantial ballooning occurred in most cases. 3. Gas gap conductance, fuel-specific heat capacity, cladding-specific heat capacity, transient pulse width, and film boiling heat transfer were the dominant thermal factors impacting the safety figures of merit at energy depositions.

Critical Heat Flux (CHF)↗
NASA NTRS1985

Cast iron-base alloy for cylinder/regenerator housing

NASACC-1 is a castable iron-base alloy designed to replace the costly and strategic cobalt-base X-40 alloy used in the automotive Stirling engine cylinder/generator housing. Over 40 alloy compositions were evaluated using investment cast test bars for stress-rupture testing. Also, hydrogen compatibility and oxygen corrosion resistance tests were used to determine the optimal alloy. NASACC-1 alloy was characterized using elevated and room temperature tensile, creep-rupture, low cycle fatigue, heat capacity, specific heat, and thermal expansion testing. Furthermore, phase analysis was performed on samples with several heat treated conditions. The properties are very encouraging. NASACC-1 alloy shows stress-rupture and low cycle fatigue properties equivalent to X-40. The oxidation resistance surpassed the program goal while maintaining acceptable resistance to hydrogen exposure. The welding, brazing, and casting characteristics are excellent. Finally, the cost of NASACC-1 is significantly lower than that of X-40.

Witter, Stewart L.↗
DOE OSTI2026

Quantifying Uncertainties in Heat Capacity Measurements of Molten Salts Determined Using Differential Scanning Calorimetry

Uncertainty in specific heat capacity values of a molten salt determined by using differential scanning calorimetry (DSC) was assessed based on the precision of replicate measurements of heat flows used in the calculation and effects of corrections that are commonly made to heat flow measurements. The ratio method of determining heat capacity was applied using the results of replicate heat flow measurements made with two empty cells, a sapphire reference material, and three samples of a doped NaCl-UCl 3 salt mixture. Replicate measurements with empty cells were used to quantify the effects of system instabilities and sensitivities on the measured heat flows of sapphire and salt. The combined effects of uncertainties in individual heat flow measurements made with blank cells using this system were quantified to be 2.6 μV based on isothermal holds before and after the scan, with cell placement adding the greatest uncertainty. This value was used as the tolerance for accepting background-corrected heat flows measured with sapphire and salt to calculate the specific heat capacity. The acceptable heat flows measured for sapphire and salt over the temperature range of 540 to 725 °C resulted in calculated specific heat capacity values ranging from 0.53 to 0.91 J g −1 K −1 with an overall average value of 0.70 J g −1 K −1 and an uncertainty of 0.22 J g −1 K −1 at the 99 % confidence level. The combined uncertainty in the specific heat capacity masked detection of any effect of temperature or salt composition that occurred.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Thermal properties of U-Mo alloys irradiated under high fission power density

A variety of physical and thermal property measurements made on irradiated U-Mo alloy monolithic fuel samples with a Zr diffusion barrier and clad in Al alloy 6061 are reported. These properties form the basis for additional investigations in thermal behavior of U-Mo fuel under high performance research reactor irradiation conditions. Measurements were performed on samples harvested from fuel plates irradiated under high fission power density and surface heat flux and complement previous measurements on samples subjected to moderate fission power density and surface heat flux. Specific heat capacity of irradiated monolithic U-Mo increases with increasing temperature and fission density, but carries large uncertainties associated with thickness measurements used to determine the mass fraction of the layer constituents for extraction of the U-Mo specific heat capacity, specifically the very thin and nonuniform Zr diffusion barrier. Density of irradiated monolithic U-Mo decreases with increasing fission density resulting from fission gas swelling and porosity formation. Thermal diffusivity of irradiated monolithic U-Mo increased with increasing temperature and decreased with increasing fission density. Thermal conductivity of irradiated monolithic U-Mo increased with increasing temperature, and in general, appeared to decrease and become less sensitive to temperature with increasing fission density. Thermal conductivity measurements compared to a semi-empirical model agreed within ±30%. It is suspected that the main driver in deviation between model calculations and measurements is the fission gas swelling determination, which does not account for fission power density or irradiation temperature.

uranium (U), molybdenum, nuclear fuel, thermal con↗
NASA NTRS2003

Thermal Property Measurement of Semiconductor Melt using Modified Laser Flash Method

This study further developed standard laser flash method to measure multiple thermal properties of semiconductor melts. The modified method can determine thermal diffusivity, thermal conductivity, and specific heat capacity of the melt simultaneously. The transient heat transfer process in the melt and its quartz container was numerically studied in detail. A fitting procedure based on numerical simulation results and the least root-mean-square error fitting to the experimental data was used to extract the values of specific heat capacity, thermal conductivity and thermal diffusivity. This modified method is a step forward from the standard laser flash method, which is usually used to measure thermal diffusivity of solids. The result for tellurium (Te) at 873 K: specific heat capacity 300.2 Joules per kilogram K, thermal conductivity 3.50 Watts per meter K, thermal diffusivity 2.04 x 10(exp -6) square meters per second, are within the range reported in literature. The uncertainty analysis showed the quantitative effect of sample geometry, transient temperature measured, and the energy of the laser pulse.

Lin, Bochuan↗
DOE OSTI2024

Predicted thermophysical properties of UN, PuN, and (U,Pu)N

Molecular dynamics and density functional theory simulations are used to predict the lattice and electronic contributions of thermophysical properties for UN, PuN, and mixed (U,Pu)N systems. The properties predicted include the lattice parameter, linear thermal expansion, enthalpy, and specific heat capacity, as a function of temperature. The simulation predictions for high temperature specific heat capacity are compared against experimental measurements to understand the behavior, and why differences in the experimental measurements are observed. The influence of adding U vacancies, N interstitials, and Pu to UN is also examined. For this, a new PuN potential parameter set is developed and used with the Kocevski UN potential, enabling the dynamics of mixed (U,Pu)N systems to be studied. How defects impact the thermophysical properties is important for understanding fuel behavior under different reactor conditions, and these mechanistic predictions can be used to support fuel performance codes where data is scarce.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Predicted thermophysical properties of UN, PuN and (U,Pu)N

Molecular dynamics and density functional theory simulations are used to predict the lattice and electronic contributions of thermophysical properties for UN, PuN, and mixed (U,Pu)N systems. The properties predicted include the lattice parameter, linear thermal expansion, enthalpy, and specific heat capacity, as a function of temperature. The simulation predictions for high temperature specific heat capacity are compared against experimental measurements to understand the behavior, and why differences in the experimental measurements are observed. The influence of adding U vacancies, N interstitials, and Pu to UN is also examined. For this, a new PuN potential parameter set is developed and used with the Kocevski UN potential, enabling the dynamics of mixed (U,Pu)N systems to be studied. How defects impact the thermophysical properties is important for understanding fuel behavior under different reactor conditions, and these mechanistic predictions can be used to support fuel performance codes where data is scarce.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Investigations into the Ternary NaF-KF-UF4 Salt System – Phase A

A knowledge gap exists in the data and understanding of fresh fuel salt and irradiated multicomponent fuel salt systems thermophysical properties. Quantifying these properties is necessary for the design and construction of test reactors, as well as the licensing of future commercial molten-salt reactors. To facilitate thermal property determination on a proposed fuel salt composition for Seaborg Technologies, several samples containing depleted uranium tetrafluoride (UF4), sodium fluoride (NaF), and potassium fluoride (KF) were blended, and a melt temperature analysis was performed. From the melting temperature analysis, it was determined that sample Seaborg-7, a ternary salt composition of 26.4UF4-24.7KF-48.9NaF (mol%), was very near a ternary eutectic point. Therefore, thermal properties such as melting temperature, salt stability, density, heat capacity, thermal diffusivity, and viscosity were experimentally determined on the Seaborg-7 salt. These measurements document the baseline properties of fresh fuel salt as a function of temperature, where future experiments on irradiated fuel salt will provide a holistic perspective on the change of thermophysical properties during reactor operations. Several precision instruments were used to collect property data, and instrument calibrations and data collection were performed and documented in a standardized and reproducible manner with meticulous detail. This process ensured that the measurement procedures and resulting data can readily be duplicated elsewhere. The Seaborg-7 salt was shown to be stable at temperatures up to 900°C, as no mass change was observed upon repeated heating and cooling. The peak melting temperature was determined to be 547°C (557°C endset). The enthalpy of fusion (??H?_fus^o) was determined to be 167.5 ± 2.7 J/g while the enthalpy of crystallization (??H?_c^o) was determined to be -147.8 ± 13.3 J/g. In addition to the eutectic melting peak, upon heating, several pre eutectic peaks were observed, occurring at 470°C (onset) and 499°C (peak). Specific heat capacity measurements showed a slightly increasing trend with respect to temperature in the solid phase, while the liquid-specific heat capacity showed a somewhat flat trend with an average value of 106.1 ± 1.24 J/mol·K between 600 to 800°C. Three independent trials using the Seaborg-7 salt determined the density to be ?(T) = 4.908 – 0.000363·T(°C), validated between 32 to 200°C, and ?(T) = 4.808 – 0.00113·T(°C), validated between ~575 to 850°C. Thermal diffusivity was determined for the liquid state and is represented by the linear equation y = 0.1581 + 0.000207·T(°C) between 550 to 850°C. The viscosity was determined from 600 to 800°C and is represented by the exponential fit equation, ? (mPa·s) = 736.58e^(-0.006·T(°C)). This report documents the conclusion of fuel salt thermophysical property measurements for the Seaborg SPP, Phase A project.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Anisotropic thermal behavior of extrusion-based large scale additively manufactured carbon-fiber reinforced thermoplastic structures

Large format additive manufacturing (AM) enables rapid manufacturing of large parts and structures with minimum waste in material and energy. Extrusion-based AM deposition processes provide parts with highly anisotropic thermal properties, which are not typically reflected in textbook values for these materials. In order to develop accurate models that describe the directionally dependent thermal behavior of these materials in processing and service, accurate measurements of specific heat capacity and thermal conductivity are required. Here, this work characterizes, documents, and analyzes the effect of the anisotropic nature of the extrusion-based deposition process on the specific heat capacity and thermal conductivity of the resulting AM products. All measurements were made over a temperature range of 20–180°C using the transient plane source technique, also referred to as the hot disk technique. Three of the most commonly used large format AM feedstock materials that utilize carbon fiber reinforcement were examined in this work: acrylonitrile butadiene styrene, polyphenylene sulfide and polyphenylsulfone. Finally, these findings can serve as a thermal design/process guideline for future large format AM applications.

36 MATERIALS SCIENCE↗