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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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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Influence of Correlations on the Thermal Performance Modeling of Parabolic Trough Collectors

The influence of correlations on the thermal performance modeling of parabolic trough collectors was analyzed in this work. A versatile model for a parabolic trough collector was developed that allows one- and two-dimensional analysis and enables the use of correlations to calculate thermophysical properties and convection heat transfer coefficients. The model also allows the use of constant values for properties and/or coefficients obtained from the evaluation correlations at a specific temperature. The effect of each correlation was evaluated independently, and the results were compared with a reference case that considered a two-dimensional approach and used all the correlations. For the analyzed cases, the correlation for the absorber emittance has the strongest impact on the collector efficiency, leading to a lower error when used. Based on the results, a one-dimensional model approach considering a correlation for the absorber emittance leads to efficiency errors below 3% for collector lengths of up to 243.6 m. Compared with the reference case, a one-dimensional approach using all correlations for a collector with a length of 500 m, and operating with an inlet temperature of 773 K, can result in errors around 9%. However, using constant values for properties and heat transfer coefficients could lead to errors of up to 50%. Multiple thermal models for parabolic trough collectors proposed in the literature rely on a one-dimensional approach, estimated values for the heat transfer coefficients, and constant thermophysical properties. The errors associated with those approaches are analyzed and quantified in this work as a function of the collector length and operation temperature.

absorber emittance↗
DOE OSTI2023

Lower-length-scale modeling of chemical additions, corrosion and fission products in select MSR base salts

Molten salts play a crucial role in advancing Generation IV nuclear energy technology, with chloride-based salts like NaCl-UCl 3 garnering significant attention due to their distinctive properties. However, the corrosive nature of molten salts causes the dissolution of chromium (Cr), leading to the formation of CrCl 2 and CrCl 3 species in molten chlorides. Moreover, the radioactive decay of nuclear fuel gives rise to fission products, including Cs, Sr, and I chlorides. The first part of this report presents a comprehensive study utilizing ab initio molecular dynamics (AIMD) simulations to investigate the properties of eutectic NaCl-UCl 3 molten salt in the presence of corrosion products (CrCl 2 and CrCl 3 ) and fission product (CsCl). The study focuses on essential structural and thermophysical properties such as density, mixing energy, coordination numbers (CN), and Radial Distribution Functions (RDF) of the salts with varying compositions of corrosion products and fission product, covering a range from 0% to 13.5%. The results offer valuable insights into the behavior of corrosion and fission products in uranium-based molten salts, providing essential data that can be used as input to the MTDB-TC and MSTDB-TP property databases being developed by the NEAMS program. Due to their favorable characteristics such as low melting points, high boiling points, and low costs, MgCl 2 +NaCl+KCl (MNK) eutectic salts have recently attracted attention as high-temperature heat transfer fluids. The incorporation of LiCl into MNK salts can further reduce their melting points and increase their specific heat capacities, which is de- sirable for high-temperature heat transfer applications. The second part of this report presents the development and validation of a new shell-model potential for the MgCl 2 +NaCl+KCl+LiCl system, which captures the polarization of Cl anions. The extensive comparison with experimental data and AIMD simulations demonstrates the accuracy and reliability of the potential. Furthermore, using this potential, we elucidate the intricate network structure in MNK eutectic salts that is formed through polyhedron sharing. This research contributes to a fundamental understanding of the atomic structures and thermophysical properties of multi-component molten salts, which is crucial for future development of heat transfer fluids for applications in molten salt reactors.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Review of numerical procedures for computational surface thermochemistry

Models and equations for surface thermochemistry and near-surface thermophysics of aerodynamically heated thermal protection materials are reviewed, with particular emphasis on computational boundary conditions for surface mass and energy transfer. The surface energy and mass balances, coupled with an appropriate ablation or surface catalysis model, provide complete thermochemical boundary conditions for a true multidisciplinary solution of the fully coupled fluid-dynamics/solid mechanics problem. Practical approximate solutions can be obtained by using a detailed model with full thermophysics for either the solid or fluid phase and a semianalytic method for the other half of the problem. A significant increase in the state-of-the-art in aerothermal computational fluid dynamics is possible by uniting computational fluid dynamic (CFD) methodology with surface thermochemistry boundary conditions and the heat-balance-integral method.

SOLID MECHANICS↗
DOE OSTI2025

Toward a Generalizable Prediction Model of Molten Salt Mixture Density with Chemistry‐Informed Transfer Learning

Optimally designing applications of molten salts requires knowledge of their thermophysical properties over a wide range of temperatures and compositions. There exist significant gaps in existing databases and this data can be challenging to experimentally measure due to high temperatures, salt corrosivity, and salt hygroscopicity. Existing databases have been used to create Redlich–Kister (RK) models for mixture density showing improved accuracy with respect to ideal mixing assumptions, but these models require subcomponent data measurements for each new system, therefore lacking generality. In order to address generalizability and data sparsity, a transfer learning procedure is proposed to train deep neural networks (DNNs) using a combination of semi‐empirical relationships (RK), data from the thermophysical arm of the molten salt thermal properties database and universal ab initio properties of component mixtures taken from the joint automated repository for various integrated simulations (JARVIS) classical force‐field inspired descriptors database to predict density in molten salts. Herein, it is shown that DNNs predict molten salt density with an r 2 over 0.99 and a mean absolute percentage error under 1%, outperforming alternative methods.

inorganic materials↗
DOE OSTI2024

Technical and economic evaluation of heat transfer fluids for a TES system integrated to an advanced nuclear reactor

The utilization of thermal energy storage technology has emerged as a potential enhancement for nuclear power plants. Although nuclear energy systems possess the ability to adjust their energy output, prolonged variations in production can impact the plant's overall efficiency and economic viability. However, the nuclear industry can capitalize on thermal energy storage to bolster the power plant's economics by leveraging ancillary services and market hedging strategies. Here this research aims to advance the development of thermal energy storage for advanced nuclear reactors by assessing the thermophysical properties of various heat transfer fluids, including FLiNaK, KCl-MgCl 2 , LiCl-KCl, (LiNaK) 2 CO 3 , NaF-ZrF 4 , and KF-ZrF 4 , at temperatures ranging from 500 to 900oC. The assessment is conducted based on thermophysical correlations established in previous studies and employs figures of merit as a metric to evaluate the heat transfer performance of different salt candidates. Additionally, a cost analysis is conducted to provide an idea of the potential cost associated with each salt candidate.

25 ENERGY STORAGE↗
DOE OSTI2023

Limitations of cetane number to predict transient combustion phenomena in high-pressure fuel sprays

Fundamental understanding of in-cylinder processes in diesel engines is important to screen emerging biofuels and advanced combustion modes that can reduce greenhouse gas emissions and regulated pollutants including soot. In this study, the role of fuel properties on spray development and combustion is investigated by systematically isolating chemical and thermophysical effects. Three different fuels are considered, two with similar chemical properties and two with similar thermophysical properties with one fuel common to both groups. Experiments are performed in a constant-pressure flow chamber de-signed to provide stable test conditions and facilitate acquisition of at least 150 injections in quick succession for each fuel under reacting conditions at high-pressure, high-temperature ambient conditions using a modified conventional diesel engine injector. Further, high speed optical diagnostics including rainbow schlieren deflectometry, OH* chemiluminescence, and a two-color pyrometry system are employed to simultaneously image the transient spray and reacting jets. Image analysis is performed to determine liquid length, vapor penetration length, timing and location of first stage and main ignition events, lift-off location, total soot mass, and more. Results show that fuels with similar chemical properties or cetane number (CN) exhibit similar delay times for first stage and main ignition events as may be expected, but very different liquid length, first stage and main ignition locations, lift-off length, apparent turbulent flame speed, and soot formation. As such, the ability to characterize candidate biofuels with CN or other parameters derived from simple flame configurations is called into question. In this study, thermo-physical properties controlling the liquid length are identified as the main contributing factor for the observed differences.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Ab-Initio molecular dynamics simulations of binary NaCl-ThCl 4 and ternary NaCl-ThCl 4 -UCl 3 molten salts

Molten salt reactor (MSR) with Thorium (Th) fuel cycle has attracted growing attention due to its merits such as safety, low radioactive waste production, and non-proliferation. The design and safe operation of MSR rely on a thorough understanding of the thermophysical properties of molten salts over a wide range of composition and temperature. However, experimental data of Th-based molten salts are limited due to the inherent challenges of dealing with corrosive molten salts and the radioactive nature of actinides. Here, in this work, thermophysical properties including density, heat capacity, thermal expansion coefficient, and mixing energy of binary NaCl-ThCl 4 and ternary NaCl-ThCl 4 -UCl 3 molten salts are explored using ab-initio molecular dynamic simulations (AIMD) with the dDsC dispersion correction. The calculated mixing energy of binary NaCl-ThCl 4 exhibits a minimum close to the eutectic composition. The heat capacity of the mixtures is linearly dependent on the mole fraction of each component. 7-fold and 6-fold coordinated Th complexes are dominant in the mixtures. 8-fold coordinated Th complex increases with ThCl 4 fraction due to the formation of network structures. The average coordination number of Th exhibits a minimum near the eutectic composition. The minimum mixing energy for the ternary mixtures is observed in systems with a composition close to [NaCl] 0.5 [ThCl 4 ] 0.25 [UCl 3 ] 0.25 . The density positively deviates from the ideal solution in mixtures near this composition. These results are important to fill the data and knowledge gap of ThCl 4 molten salts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Burnable absorbers in nuclear reactors – A review

Burnable absorbers can benefit nuclear reactors of virtually any design by providing reactivity control for extended fuel cycles, tritium production, burning of long-lived radionuclides, and reactor safety. When selecting the ideal burnable absorber type and its design, one must consider the resulting impact on the reactor’s fuel cycle design and cost, reactivity, thermal hydraulics, manufacturing, and radiation response. These selection criteria, as well as neutronic and thermophysical material property requirements, may be vastly different depending on whether the burnable absorber is intended for use in a commercial water-cooled reactor, a research reactor, or a next-generation advanced reactor system. A recent integration, synthesis, description of past and present technologies, and identification of existing gaps and areas of future research is lacking on these important topics. Here, this paper includes a fundamental description of the use of burnable absorbers and their impacts on reactivity, absorber depletion, self-shielding, basic thermophysical properties, and the use of burnable absorbers in next-generation nuclear applications..

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Uncertainty estimation of bifurcated solutions in the Rayleigh–Bénard problem for advanced nuclear reactors applications

Multiphysics models of nuclear reactors frequently comprise nonlinear systems of equations. The nonlinear nature of these models could lead to solution bifurcations, where a small change in a certain parameter, e.g., the thermophysical properties of the coolant, can lead to a sudden change in the system’s behavior. At the point in parameter space where this happens, called a critical point, the Jacobian matrix of the model’s nonlinear operator becomes singular potentially permitting multiple solutions to coexist. In this paper, we perform uncertainty estimation (UE) in a parameter range that includes bifurcated solutions within the context of Rayleigh–Bénard problem. We perform this analysis assuming uncertain temperature difference, and tilt angle for the iterative solution algorithm with a unit Prandtl number (Pr = 1). Also, we perform this analysis under uncertain thermophysical properties for both FLiBe molten salt and liquid sodium as working fluid. We deploy two approaches to compute statistical moments for the resulting distributions of selected flow-field variables. The first approach is the blind computation of the mean and the standard deviation without any consideration of solution bifurcation, while the second approach utilizes k-means clustering to cluster each branch’s solutions together and compute separate statistical moments for each branch. The statistical distributions are obtained by perturbing the selected parameters about nominal values that correspond to a solution on one of the valid branches, and that solution is used as initial guess for the iterative solution algorithm. We found that perturbation of any parameter when its nominal value is close to its critical point always leads to branch jumping, i.e., the iterations converge to a solution on a branch different from the branch of the initial guess. This produces a statistical ensemble comprised of fundamentally different solutions leading to wrong mean values and uncertainty estimates, whereas clustering provides an efficient way to deal with this type of computation. This work is important for developing Gen IV nuclear systems because many of these systems rely on natural convection for cooling especially in accident conditions.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Density Measurements of Various Molten Sodium, Magnesium, Potassium, and Uranium Chloride Salt Compositions Using Neutron Imaging

With an increased interest in the use of molten salts for energy generation, obtaining thermophysical properties of salt mixtures becomes critical for the understanding of salt performance and behavior. Density is one of the significant thermophysical properties of salt systems. This work presents the density measurement of molten chloride salt mixtures using neutron imaging. This work was performed at the Oak Ridge National Laboratory High-Flux Isotope Reactor. Here, resulting densities as a function of temperature for different molten chloride salts from this work were compared with calculated values using Redlich–Kister modeling. Agreement between the calculated and measured values was within 1–10%, with the exception of the ternary UCl 3 –NaCl–KCl salt that showed a 32% discrepancy between several literature reports; however, the results did align well with another neutron radiography article. Analysis of the radiographs suggests that microbubbles in the ternary mixture might have biased the density measurements.

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

Assessment of Molten Eutectic LiF-NaF-KF Density through Experimental Determination and Semiempirical Modeling

Molten salts have favorable material properties for use in high-temperature energy systems, including thermal energy storage systems, concentrating solar power plants, nuclear reactors, and various industrial manufacturing processes. Knowledge of chemical and thermophysical property data is essential for the design and optimization of these systems, yet data are often limited or uncertain for many candidate salts due to the difficulty of thermophysical property measurements at relevant temperatures (e.g., 500–900 °C). Here, the density of molten LiF-NaF-KF eutectic is reassessed through review of previous experimental data, new density measurements from 470 to 800 °C, and semiempirical modeling. Additionally, the density was measured using the displacement technique. Compositional and temperature-dependent density estimates were calculated with a multidimensional Redlich–Kister model. The results of the new experimental measurements agree within 2% of the modeled density of molten eutectic LiF-NaF-KF. The Redlich–Kister model’s prediction shows a near-ideal density behavior for the LiF-NaF-KF system and is promising for the estimation of off-eutectic LiF-NaK-KF densities. Finally, through review of the existing literature and comparison to new measurements, recommendations are made for the density of LiF-NaF-KF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions

A new detailed chemical kinetic mechanism is presented for small fluorinated hydrocarbons. Ab initio electronic structure theory is used to provide heats of formation with subchemical accuracy. The ANL0 method is extended to include fluorine. The resulting heats of formation at 0 K are in excellent agreement with 36 benchmark species in the Active Thermochemical Tables, with a mean error of μ = –0.02 kJ/mol and a standard deviation of σ = 0.91 kJ/mol. The thermophysical properties for 92 small-molecule H/C/O/F species are computed. The rate coefficients for 40+ H-abstraction reactions involving H, O, F, OH, OF, HO 2 , and various methyl radicals with CH 4 , CH 3 F, CH 2 F 2 , CHF 3 , CH 2 O, and CHFO are discussed. Here, the computed rate constants are in excellent agreement with the available literature. Additionally, 30+ rate constants are provided for F abstraction, which are several orders of magnitude smaller than H abstraction. The thermophysical properties and rate constants are provided in a mechanism. This mechanism is the first in a series of theory-based investigations into the thermal destruction of per- and polyfluorinated species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Assessing the Accuracy of Property Model Predictions for Cost Optimization of Desalination Technologies

Accurate modeling of seawater thermophysical and thermodynamic properties is critical for optimizing desalination processes. This study compares three seawater property models, a Reaktoro multicomponent model, the thermophysical seawater properties library from the Massachusetts Institute of Technology, and a simplified sodium chloride model, in the context of levelized cost of water (LCOW) minimization for reverse osmosis (RO) and mechanical vapor compression systems. Process simulations and cost optimizations reveal that although all three models yield comparable LCOW and specific energy consumption (SEC) estimates under baseline conditions, deviations among their predictions increase with salinity. Relative differences in LCOW and SEC reach up to 6% and 8%, respectively. RO results show greater variability due to differences in osmotic pressure predictions, which affect pressure constraints at high recoveries. Computational performance varies substantially; specifically, Reaktoro simulations are up to 28 times slower than empirical models due to their detailed equilibrium calculations. These results suggest that empirical models offer acceptable accuracy for routine desalination process design, while Reaktoro provides advantages in scenarios requiring detailed speciation, such as scaling or pH adjustment studies. These findings underscore the importance of selecting appropriate property models based on the modeling objective of desalination applications and motivate future work integrating thermodynamic rigor with empirical efficiency.

Physical and chemical properties↗
DOE OSTI2024

Unifying thermochemistry concepts in computational heterogeneous catalysis

Thermophysical properties of adsorbates and gas-phase species define the free energy landscape of heterogeneously catalyzed processes and are pivotal for an atomistic understanding of the catalyst performance. These thermophysical properties, such as the free energy or the enthalpy, are typically derived from density functional theory (DFT) calculations. Enthalpies are species-interdependent properties that are only meaningful when referenced to other species. The widespread use of DFT has led to a proliferation of new energetic data in the literature and databases. However, there is a lack of consistency in how DFT data is referenced and how the associated enthalpies or free energies are stored and reported, leading to challenges in reproducing or utilizing the results of prior work. Additionally, DFT suffers from exchange–correlation errors that often require corrections to align the data with other global thermochemical networks, which are not always clearly documented or explained. In this review, we introduce a set of consistent terminology and definitions, review existing approaches, and unify the techniques using the framework of linear algebra. This set of terminology and tools facilitates the correction and alignment of energies between different data formats and sources, promoting the sharing and reuse of ab initio data. Standardization of thermochemistry concepts in computational heterogeneous catalysis reduces computational cost and enhances fundamental understanding of catalytic processes, which will accelerate the computational design of optimally performing catalysts.

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

Accurate and reliable thermochemistry by data analysis of complex thermochemical networks using Active Thermochemical Tables: the case of glycine thermochemistry

Active Thermochemical Tables (ATcT) were successfully used to resolve the existing inconsistencies related to the thermochemistry of glycine, based on statistically analyzing and solving a thermochemical network that includes >3350 chemical species interconnected by nearly 35 000 thermochemically-relevant determinations from experiment and high-level theory. Here, the current ATcT results for the 298.15 K enthalpies of formation are −394.70 ± 0.55 kJ mol −1 for gas phase glycine, −528.37 ± 0.20 kJ mol −1 for solid α-glycine, −528.05 ± 0.22 kJ mol −1 for β-glycine, −528.64 ± 0.23 kJ mol −1 for γ-glycine, −514.22 ± 0.20 kJ mol −1 for aqueous undissociated glycine, and −470.09 ± 0.20 kJ mol −1 for fully dissociated aqueous glycine at infinite dilution. In addition, a new set of thermophysical properties of gas phase glycine was obtained from a fully corrected nonrigid rotor anharmonic oscillator (NRRAO) partition function, which includes all conformers. Corresponding sets of thermophysical properties of α-, β-, and γ-glycine are also presented.

Active Thermochemical Tables↗
DOE OSTI2020

Wide bandwidth frequency-domain thermoreflectance: Volumetric heat capacity, anisotropic thermal conductivity, and thickness measurements

A frequency-domain thermoreflectance (FDTR) system with a frequency range of 1 Hz to 75 MHz is presented. The wide bandwidth of pump modulation frequency enables enhanced simultaneous thermophysical property characterization of bulk and thin-film materials. The wide bandwidth FDTR system is demonstrated with simultaneous measurements of in-plane and cross-plane thermal conductivities of sapphire and muscovite mica, thickness and thermal conductivity of gold/titanium thin films, and isotropic thermal conductivity and volumetric heat capacity of lithium niobate and silicon. Thermophysical properties measured with FDTR are compared to literature values or independent measurements for verification. Finally, at low frequencies, a negligible error was achieved in the numerical integration of the heat diffusion equation with a Gauss–Legendre quadrature method solved with 400 integration points and an upper integration limit of 16weff, where weff is the effective pump–probe 1/e2 radius.

Ziade, Elbara (ORCID:0000000249020497)↗
DOE OSTI2024

Rapid subsurface analysis of frequency-domain thermoreflectance images with K-means clustering

K-means clustering analysis is applied to frequency-domain thermoreflectance (FDTR) hyperspectral image data to rapidly screen the spatial distribution of thermophysical properties at material interfaces. Performing FDTR while raster scanning a sample consisting of 8.6 μm of doped-silicon (Si) bonded to a doped-Si substrate identifies spatial variation in the subsurface bond quality. Routine thermal analysis at select pixels quantifies this variation in bond quality and allows assignment of bonded, partially bonded, and unbonded regions. Performing this same routine thermal analysis across the entire map, however, becomes too computationally demanding for rapid screening of bond quality. To address this, K-means clustering was used to reduce the dimensionality of the dataset from more than 20 000 pixel spectra to just K = 3 component spectra. The three component spectra were then used to express every pixel in the image through a least-squares minimized linear combination providing continuous interpolation between the components across spatially varying features, e.g., bonded to unbonded transition regions. Fitting the component spectra to the thermal model, thermal properties for each K cluster are extracted and then distributed according to the weighting established by the regressed linear combination. Thermophysical property maps are then constructed and capture significant variation in bond quality over 25 μm length scales. The use of K-means clustering to achieve these thermal property maps results in a 74-fold speed improvement over explicit fitting of every pixel.

36 MATERIALS SCIENCE↗