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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Diastereomers and Low-Temperature Oxidation

Diastereomers have historically been ignored when building kinetic mechanisms for combustion. Low-temperature oxidation kinetics, which continues to gain interest in both combustion and atmospheric communities, may be affected by the inclusion of diastereomers in radical chain-branching pathways. In this work, key intermediates and transition states lacking stereochemical specification in an existing diethyl ether low-temperature oxidation mechanism were replaced with their diastereomeric counterparts. Rate coefficients for reactions involving diastereomers were computed with ab initio transition state theory master equation calculations. The presence of diastereomers increased rate coefficients by factors of 1.2-1.6 across various temperatures and pressures. Ignition delay simulations incorporating these revised rate coefficients indicate that the diastereomers enhanced the overall reactivity of the mechanism by almost 15% and increased the peak ketohydroperoxide concentration by 30% in the negative temperature coefficient region at combustion-relevant pressures. Furthermore, these results provide an illustrative indication of the important role of stereomeric effects in oxidation kinetics.

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

Temperature-dependent spectral emittance of bauxite and silica particle beds

Bauxite and silica particles are candidate materials for solar thermal energy storage at high temperatures. The temperature-dependent emittance of packed beds with bauxite and silica particles was measured using a newly upgraded emissometer at wavelengths 2 μm ≤ λ ≤ 16 μm and temperatures up to ~730 K. The room-temperature emittance was obtained from the measured directional-hemispherical reflectance. A fused silica disc was used to test the emissometer by comparing the measured spectral emittance with the calculated emittance from a fitted Lorentz oscillator model. For the polycrystalline silica particles and the fused silica disc, the measured emittance increases with temperature in the mid-infrared region. The underlying mechanism is interpreted as the temperature-dependent damping coefficient in the Lorentz oscillator model. Two types of bauxite particles with different compositions and sizes were investigated. For λ > 10 μm, the measured emittance at elevated temperatures is higher than that at room temperature. In the region 2 μm < λ < 6 μm, the temperature dependence varies for different types of particles. The total emittance of bauxite particle beds was calculated by spectral integration using Planck’s distribution at the prescribed temperature. As a result, the calculated total emittance is between 0.89 and 0.96, but it does not change monotonically with temperature.

42 ENGINEERING↗
DOE OSTI2022

Thermal properties of the metallic delafossite PdCo⁢O 2 : A combined experimental and first-principles study

Metallic delafossite materials (e.g., PdCo⁢O 2 , PtCo⁢O 2 ), have attracted much recent attention due to record-high oxide conductivities, the origins of which remain unclear. Relatively little attention has been paid to their related thermal properties, however. Here, we address this via wide temperature range experimental studies of the crystal structure, thermal expansion, and specific heat of single-crystal PdCo⁢O 2 , combined with density-functional theory (DFT) calculations of the electronic and phononic densities of states, and thus thermal properties. PdCo⁢O 2 is shown to retain the $R\bar{3}m$ space group from 12 to 1000 K, exhibiting a- and c-axis thermal expansion in good quantitative agreement with DFT-based lattice dynamics calculations. The Co-O bond lengths additionally elucidate the stability of the low-spin state of the nominally Co 3+ ions, which is a notable difference between the edge-shared Co-O octahedra in PdCo⁢O 2 and the corner-shared octahedra in Co-based perovskites. Measurements of specific heat from 1.9 to 400 K provide accurate values for the Debye temperature and Sommerfeld coefficient, the phononic part being describable via a combined Debye-Einstein approach (accounting for high-frequency oxygen-related optical phonons), with excess intermediate-temperature specific heat due to a prominent low-energy peak in the phonon density of states. Most significantly, all electronic and phononic contributions to the specific heat are shown to be remarkably closely reproduced by DFT-based calculations, establishing quantitative understanding of key thermal properties of the metallic delafossite PdCo⁢O 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Off-design performance of an organic Rankine-vapor compression cooling cycle using R1234ze(E)

In this study, a 264 kW th organic Rankine-vapor compression cycle (ORVC) was experimentally tested over a range of conditions to quantify the individual impact of off-design external conditions. The ORVC was designed to recover waste heat at 91 °C, reject heat to a liquid condenser stream at 30 °C, and produce chilled water at 7 °C. Here, the condenser heat rejection temperature was varied from 16.6 °C to 32.6 °C, the chilled water delivery temperature was varied between 2.1 °C and 13.1 °C, and the heat input temperature was varied from 91 °C to 120 °C. As the condenser heat rejection temperature decreased, the coefficient of performance (COP) of the ORVC improved from 0.558 at 30 °C to 0.682 at 16.6 °C, despite a reduction in compressor isentropic efficiency. Although the chilled water temperature variation had almost no impact on the organic Rankine cycle performance, the compressor efficiency decreased when the delivery temperature was below 7 °C. At the highest chilled water temperature, 13.1 °C, the COP of the ORVC was 0.643. Compressor stall was noted when the condenser heat rejection temperature was greater than 32.6 °C and the chilled water delivery temperature was below 2.1 °C. Increasing the driving heat source inlet temperature improved the COP of the ORVC and the thermal efficiency of the organic Rankine power cycle, while decreasing the efficiency of the compressor and the COP of vapor compression cycle. In addition, the integrated part load value of the system was determined through experimentation to be 0.682, which provides a realistic estimate of real-world performance.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

The northeast materials database for magnetic materials

The discovery of magnetic materials with high operating temperature ranges and optimized performance is essential for advanced applications. Current data-driven approaches are limited by the lack of accurate, comprehensive, and feature-rich databases. This study aims to address this challenge by using Large Language Models (LLMs) to create a comprehensive, experiment-based, magnetic materials database named the Northeast Materials Database (NEMAD), which consists of 67,573 magnetic materials entries (www.nemad.org). The database incorporates chemical composition, magnetic phase transition temperatures, structural details, and magnetic properties. Enabled by NEMAD, we trained machine learning models to classify materials and predict transition temperatures. Our classification model achieved an accuracy of 90% in categorizing materials as ferromagnetic (FM), antiferromagnetic (AFM), and non-magnetic (NM). The regression models predict Curie (Néel) temperature with a coefficient of determination (R 2 ) of 0.87 (0.83) and a mean absolute error (MAE) of 56K (38K). These models identified 25 (13) FM (AFM) candidates with a predicted Curie (Néel) temperature above 500K (100K) from the Materials Project. This work shows the feasibility of combining LLMs for automated data extraction and machine learning models to accelerate the discovery of magnetic materials.

Ferromagnetism↗
DOE OSTI2020

Relaxor behavior and electrothermal properties of Sn- and Nb-modified (Ba,Ca)TiO 3 Pb-free ferroelectric

Relaxor ferroelectrics have drawn attention for possible applications in solid-state cooling and thermal energy harvesting, owing to their electrothermal energy conversion properties. Here, we have synthesized and characterized the structure–property correlations of a new Sn- and Nb-doped (Ba,Ca)TiO 3 relaxor ferroelectric with large pyroelectric and electrocaloric effects over a broad temperature range. We observed two peaks for the temperature-dependent pyroelectric coefficient: (i) -(∂P/∂T) ~ 563 µC/(m 2 K) at T~ 270 K and (ii) -(∂P/∂T) ~ 1021 µC/(m 2 K) at T~ 320 K. In addition, a broad peak for electrocaloric temperature change is observed near 320 K with a relative cooling power of ~17 J/kg. These properties could be correlated to structural changes observed using X-ray diffraction at two different temperature ranges in the material. Analysis of high-energy X-ray scattering and specific heat capacity data revealed a transition from the cubic to tetragonal phase near T m ~ 320 K, whereas an additional increase in the tetragonality (c/a) of the polar phase is observed below T s ~ 270 K.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Numerical Simulation and Experimental Comparison of System Analysis Module 1D Mixing Model for Cold Shock Transients in the Gallium Thermal-Hydraulic Mixing Facility

Abstract Liquid metals are being investigated as coolants in many advanced reactor designs because of their high thermal conductivity and effectiveness at high temperatures. However, they often pose challenges to reactor operation and safety because of the complex thermal mixing and stratification in the plenum of pool-type reactor designs. The advanced system analysis code System Analysis Module (SAM) currently under development at Argonne National Laboratory aims to develop and implement thermal mixing models to accurately capture these complex thermal fluid behaviors. In this study, the SAM thermal mixing model was compared against experimental data from the Gallium Thermal-Hydraulic Experiment facility, a scaled liquid metal test facility that uses gallium as a surrogate fluid to investigate the stratification and thermal mixing of low-Prandtl-number fluids in the upper plenum of a liquid metal-cooled reactor. Two cold shock transient cases were used: one with stable stratified flow (Ri = 32) and one with stronger thermal mixing (Ri = 0.5). The resultant temperatures were then compared with the experimental temperatures over the entire plenum to assess the ability of the mixing models to capture the thermal behavior and to better correspond mixing parameters to various flow scenarios. Generally, the zero-dimensional mixing model was more capable of capturing the bulk temperature of the component modeled assuming that an accurate mass flow rate was provided, but it was inherently unable to capture thermal gradients in space. The one-dimensional mixing model was capable of capturing that the thermal gradients provided accurate selection of the mixing coefficients. Further, the temperature at the outlet junction was compared over time for each of the mixing models with the recorded experimental temperature. The implemented mixing models demonstrated the ability to effectively capture the overall thermal behavior for stronger mixing scenarios but struggled with more stably stratified flows. It was found that a system analysis code's covering of the entire range of different operating conditions still remains a challenging task, and it is suggested that further model and closure improvements are necessary to accurately capture complex thermal mixing and stratification phenomena.

stratification↗
DOE OSTI2025

The Langdon effect in laser plasmas: Absorption and conduction

A plasma heated by inverse bremsstrahlung absorption of laser light develops a non-Maxwellian electron distribution function, called the Langdon effect [A. B. Langdon, Phys. Rev. Lett. 44, 575 (1980)]. These non-Maxwellian distributions are sufficiently long-lived to impact the absorption processes itself as well as the transport of heat by electrons. The theory of the Langdon effect in a homogeneous plasma is reviewed to clarify some aspects of Langdon's derivation as well as to confirm that the widely used super-Gaussian approximation works fairly well to describe the shape of the distribution function and reduction of the absorption rate. The Langdon effect on thermal conduction in an inhomogeneous plasma is developed by considering perturbations in a homogeneous absorbing plasma, which develops a heat flux due to both temperature and density gradients. A practical theory of the heat flux is developed by fitting the results of Vlasov–Fokker–Planck simulations, which avoids several approximations that compromised the usefulness of past theoretical predictions, most critically, the effect of electron–electron collisions on the fluxes. The present fits parameterize the coefficients of the temperature gradient (thermal conductivity) and the density gradient for a plasma of any ionization state and for any laser intensity where the theory of the Langdon effect remains locally valid. It is expected that this generalized theory of heat flow in an absorbing plasma will improve the predictive capability of radiation-hydrodynamics simulations of laser-produced plasmas, especially those formed in inertial confinement fusion experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Thermal-Hydraulic Analysis of the AFIP-7 Irradiation Test in the Advanced Test Reactor - Oxide Growth Prediction and Correlation

Knowing the thickness of the oxide layer on the surface of aluminum fuel cladding is vitally important for predicting fuel temperature due to the low thermal conductivity of the oxide layer. Several correlation models for predicting oxide growth can be found in the literature. In previous research, the correlations were combined with heat transfer simulations in Abaqus, a finite element analysis code, to forecast the oxide growth. However, this approach requires heat transfer coefficients for modeling heat exchanges with the external flow field, and such coefficients were obtained through empirical equations. Since different empirical equations yield varying heat transfer coefficients, the cladding temperature and predicted oxide thickness both carry a high degree of uncertainty. Here, this research develops a new approach that integrates the fluid flow, fluid and solid heat transfer, and oxide growth correlation(s) into a single computational fluid dynamics model. We demonstrate this approach’s ability to predict oxide development on the AFIP-7 plates during two Advanced Test Reactor (ATR) irradiation cycles. The projected oxide thickness falls within the experimental measurements taken during post irradiation examination.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Non-dimensional performance and safety parameters for heat pipes

The use of heat pipes in safety-critical systems such as nuclear microreactors dictates the development of generalized, practical, scalable performance and safety parameters. Traditional dimensional metrics, while informative, lack the universality required for comparative analysis across varying designs and operating regimes. Here, this work introduces a comprehensive set of non-dimensional parameters to characterize heat pipe performance and safety, including capillary performance, effective thermal conductivity, response time, exergetic efficiency, allowable temperature gradients, allowable rate of temperature change, priming coefficients, and factor of safety. A reference heat pipe design representative of microreactor applications was analyzed via the developed parameters using both traditional analytical models and Sockeye simulations under transient and steady-state conditions. Sodium, potassium, and water were evaluated as working fluids to demonstrate the applicability of the framework across a broad temperature range. The proposed non-dimensional parameters effectively captured key thermal-hydraulic behaviors and safety concerns, as was demonstrated via Sockeye simulations. This framework supports the development of design optimization strategies, operational protocols, and safety assurance practices for advanced reactor systems and other high-reliability applications.

42 - ENGINEERING↗
DOE OSTI2022

Microscopic Dynamics of Inverse Wormlike Micelles Probed Using X-ray Photon Correlation Spectroscopy

Wormlike micelles (WLMs) are ubiquitous viscoelastic modifiers that share properties with polymer solutions. While 5 their macroscopic rheology is well-understood, their microscopic dynamics are less studied because they span a large range of time 6 and length scales. In this work, we demonstrate the use of X-ray photon correlation spectroscopy to interrogate the segmental 7 dynamics of inverse WLM solutions swollen with a rubidium chloride solution. We observe a diffusive scaling of the dynamics and 8 extract a temperature-dependent diffusion coefficient, which we associate with the thermal interactions of the slow segmental 9 dynamics near entanglement points. Further, we probe this relaxation process across the unbranched to branched topological transition and 10 find no microstructural evidence of branch formation in the slow mode. Instead, we observe that the dynamics become more 11 homogeneous and prominent as the temperature is reduced and water content increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High-Temperature Thermodynamics of Cerium Silicates, A-Ce 2 Si 2 O 7 , and Ce 4.67 (SiO 4 ) 3 O

Lanthanide disilicates and oxyapatites have potential roles in high temperature applications as thermal (TBC) and environmental barrier coatings (EBC), or possible alteration phases in geological nuclear waste repositories. However, those Ce 3+ -bearing silicates have only been limitedly studied. In this work, we performed detailed structural and thermodynamic investigations on A-Ce 2 Si 2 O 7 (tetragonal, P4 1 ) and Ce 4.67 (SiO 4 ) 3 O (hexagonal, P6 3 /m). The high temperature structural behaviors and coefficients of thermal expansion were determined by in situ high temperature synchrotron X-ray diffraction (HT-XRD) implemented with Rietveld analysis and thermogravimetric analysis coupled with differential scanning calorimetry (TGA-DSC). A-Ce 2 Si 2 O 7 was found to be stable in N 2 and air up to ~1483 K with anisotropic thermal expansion along the a and c axes (α a = 12.3 × 10 -6 K -1 and α c = 12.4 × 10 -6 K -1 ). Ce 4.67 (SiO 4 ) 3 O had a slow partial oxidation between 533 K and 873 K to a new nonstoichiometric phase Ce 3+ 1.67- xCe4 + x Ce 3+ 3 (SiO 4 ) 3 O 1+0.5x , followed by a thermal decomposition to CeO 2 and SiO 2 at ~1000 K in air. By using high temperature oxide melt solution calorimetry at 973 K with lead borate as the solvent, the standard enthalpy of formation was determined for A-Ce 2 Si 2 O 7 (-3825.1 ± 6.0 kJ/mol) and Ce 4.67 (SiO 4 ) 3 O (-7391.3 ± 9.5 kJ/mol). Finally, these thermodynamic parameters were compared with those of CeO 2 , CeSiO 4 , and other silicate oxyapatites for examining their chemical stability in high temperature environments relevant for aeronautical applications, mineral formation, and nuclear fuel cycle.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exploring the Feasibility of INCONEL® ALLOY 740H® for Power Plant Headers: Integrating Machine Learning with Computational Fluid Dynamics (CFD)

This keynote presentation explores the behavior of headers—essential components of pipeline systems—using ANSYS simulation software and machine learning techniques. The study aims to predict the thermal and mechanical performance of headers under diverse conditions through both steady-state and transient simulations. We investigate critical parameters such as heat transfer coefficient, fluid velocity, and temperature to optimize header design. Conducted as part of a DOE project led by NCAT in collaboration with UNC Charlotte, this research encompasses multiple key topics. The initial section focuses on the behavior of header systems under steady-state conditions using ANSYS simulation. It underscores the importance of headers in industrial infrastructure, especially in the energy sector, and examines the implications of material selection and flow direction on heat transfer dynamics. Methodologically, we employ Computational Fluid Dynamics (CFD) analysis through ANSYS, detailing the development of models, material properties, geometry specifications, boundary conditions, and meshing strategies. Our simulations explore various operational parameters, including temperature and mass flow rates, crucial for predicting heat transfer coefficients and enhancing header design. Results from the study include parametric investigations into mesh sensitivity, viscosity model evaluations, and the effects of heat transfer locations, all validated against theoretical calculations. We conclude with insights on mesh optimization, the suitability of viscosity models, and recommendations for future research aimed at improving header system efficiency and sustainability in industrial applications.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

The Thermophysical Properties of TcO2

Technetium-99 is a highly radioactive isotope with a long half-life that is common in nuclear waste. It volatizes at a low temperature, which poses a significant challenge to the clean-up and containment processes. Due to difficulties in purifying technetium compounds, their thermophysical properties have not been measured or calculated. Here, first principle methods are used along with the quasi quasi-harmonic harmonic approximation to compute the Debye temperature, volumetric thermal expansion coefficient, bulk modulus, and heat capacity of rutile TcO2 for temperatures ranging from 0 to 1500 K and applied pressures ranging from 0 to 255 GPa. The computed atomic structures agree well with the results from diffraction measurements. The computed thermophysical properties are in the neighborhood of other rutile metal oxides and, in particular, are within approximately 10–13% of rutile ReO2, which is frequently used as a substitute for TcO2 in experimental studies.

Zhong, Hong↗
DOE OSTI2025

CALPHAD-based Bayesian optimization to accelerate alloy discovery for high-temperature applications

Two crucial properties influencing the performance of high-temperature alloys are coefficient of thermal expansion (CTE) and phase constitution. It is desirable to have alloys with low CTE, which reduces CTE mismatch with the surface oxide and the likelihood of oxide spallation. Reducing the amount of brittle intermetallic phases such as Sigma (σ) enhances alloy ductility and processability. Here, we propose a multi-objective Bayesian Optimization (BO) model to simultaneously minimize CTE (at an operational temperature of 1150 °C) and T σ (temperature when the Sigma phase completely dissolves in the metal matrix), properties which are obtained from high-throughput CALculation of PHAse Diagrams (CALPHAD). The model successfully identifies several alloys with CTE ≤ 2 × 10 –5 /K and T σ ≤ 500 °C by exploring just 7% of the nickel–chromium–cobalt–aluminum–iron (Ni–Cr–Co–Al–Fe) composition space. Such multi-objective alloy design frameworks can be used to inform additive manufacturing experiments and accelerate alloy discovery for high-temperature energy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elevated temperature contact creep and friction of nickel-based superalloys using machine learning assisted finite element analysis

Nickel-based superalloys with superior thermochemical, mechanical, and tribological properties are highly utilized for critical components in several high temperature applications such as gas turbines and nuclear reactors. Inconel 617, in particular, is considered as one of the main candidate superalloys for tribo-components in very-high-temperature gas-cooled nuclear reactors. Recent findings indicate that this alloy grows unique surface oxide especially in a high-temperature helium environment with distinctive wear, friction, and contact properties. Here, this study investigates the high temperature contact area evolution and frictional behavior of Inconel 617 using finite element simulation and provides predictive models for the contact and friction performance at different normal loads, dwell times, and temperatures. High temperature helium-aged Inconel 617 top surface properties (up to 600 °C) are utilized along with a single asperity-based deformable elastic-plastic contact model under combined normal and tangential loading. Machine learning is used to assist the finite element results and to predict friction coefficient as well as contact area evolution. While a small difference is observed in the instantaneous friction coefficient (no dwell time) for all temperatures, friction coefficient increases considerably with dwell time. This shows that the effect of contact creep for longer dwell times significantly dominants the effect of high temperature variation in basic mechanical parameters such as modulus and yield strength. It is found that increasing temperature and dwell times lead to the friction coefficient increase, yet the dominance of dwell time effects decreases at higher temperatures and loads. While the analysis is presented for Inconel 617, the methodology is easy to be generalized and can be applied to other HT alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Role of Demixing and Crystallization Kinetics on the Stability of Non‐Fullerene Organic Solar Cells

Abstract With power conversion efficiency now over 17%, a long operational lifetime is essential for the successful application of organic solar cells. However, most non‐fullerene acceptors can crystallize and destroy devices, yet the fundamental underlying thermodynamic and kinetic aspects of acceptor crystallization have received limited attention. Here, room‐temperature (RT) diffusion coefficients of 3.4 × 10 −23 and 2.0 × 10 −22 are measured for ITIC‐2Cl and ITIC‐2F, two state‐of‐the‐art non‐fullerene acceptors. The low coefficients are enough to provide for kinetic stabilization of the morphology against demixing at RT. Additionally profound differences in crystallization characteristics are discovered between ITIC‐2F and ITIC‐2Cl. The differences as observed by secondary‐ion mass spectrometry, differential scanning calorimetry (DSC), grazing‐incidence wide‐angle X‐ray scattering, and microscopy can be related directly to device degradation and are attributed to the significantly different nucleation and growth rates, with a difference in the growth rate of a factor of 12 at RT. ITIC‐4F and ITIC‐4Cl exhibit similar characteristics. The results reveal the importance of diffusion coefficients and melting enthalpies in controlling the growth rates, and that differences in halogenation can drastically change crystallization kinetics and device stability. It is furthermore delineated how low nucleation density and large growth rates can be inferred from DSC and microscopy experiments which could be used to guide molecular design for stability.

Hu, Huawei↗
DOE OSTI2021

Modeling of crystallization fouling on a horizontal-tube falling-film evaporator for thermal desalination

Scale formation within horizontal-tube falling-film evaporators is an important issue for thermal desalination, because of the deterioration of heat transfer performance and added maintenance costs. Predicting the fouling process is crucial for desalination plant design, operation, and maintenance. In this paper, a model is developed to predict the crystallization fouling process during seawater falling-film flow over a horizontal tube bundle. The scaling is estimated based on deposition theory, with couple heat transfer including the in-tube steam condensation, conduction through the tube wall and the scale layer, and falling-film evaporation. The spatial and temporal variations of temperature, heat transfer coefficient, and scale thickness are predicted, and the effects of variations in process parameters of steam, feed seawater, and tube properties on the scale thickness, evaporation rate, and heat transfer coefficient for falling-film evaporation are analyzed. Comparisons to existing experimental data show the scaling layer thickness falls in the general range of reported measurements, with a slight overestimation due to neglecting the delay of scaling onset under real conditions. The scale layer thickness increases dramatically as the in-tube steam pressure is increased or the seawater flow rate is decreased. In general, the scaling layer becomes thicker on the lower tubes in the tube bundle, due to the heat and mass transfer of the falling film. The effect of tube material on scaling appears mainly dependent on thermal conductivity; thus, using polymer rather than a stainless steel tube decreases scaling and evaporation rate 96% and 88%, respectively. Finally, this work has potential to guide thermal desalination plant design, material selection, and operating parameter optimization.

42 ENGINEERING↗