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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Heat transfer from glass melt to cold cap: Computational fluid dynamics study of cavities beneath cold cap

Efficient glass production depends on the continuous supply of heat from the glass melt to the floating layer of batch, or cold cap. Computational fluid dynamics (CFD) are employed to investigate the formation and behavior of gas cavities that form beneath the batch by gases released from the collapsing primary foam bubbles, ascending secondary bubbles, and in the case of forced bubbling, from the rising bubbling gas. The gas phase fraction, temperature, and velocity distributions below the cold cap are used to calculate local and average heat transfer rates as a function of the bubbling rate. It is shown that the thickness of the cavities is nearly independent of the cold cap shape and the amount of foam evolved during batch conversion. Furthermore, it is ~7 mm and up to ~15 mm for the cases without and with forced bubbling used to promote circulation within the melt, respectively. Using computed velocity and temperature profiles, the melting rate of the simulated high-level nuclear waste glass batch was estimated to increase with the bubbling rate to the power of ~0.3 to 0.9, depending on the flow pattern. The simulation results are in good agreement with experimental data from laboratory- and pilot-scale melter tests.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Progress on the National Solar Radiation Data Base (NSRDB): A new DNI computation

This study introduces a new technique to compute direct normal irradiance (DNI) for improving the National Solar Radiation Data Base (NSRDB). A finite-surface integration algorithm is developed to compute solar radiation in differential solid angles and efficiently infer its contribution to a surface perpendicular to the solar direction. A lookup table of cloud bi-directional transmittance distribution function (BTDF) is developed by use of the discrete ordinates radiative transfer (DISORT) model for possible solar and observing directions and various cloud optical and microphysical properties. In each solar incident direction, DNI is given by the cloud BTDFs from approximately 200 differential solid angles. The simulated DNI is calibrated and evaluated using surface observations at the National Renewable Energy Laboratory's (NREL's) Solar Energy Research Laboratory (SRRL) and the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) facility.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A Computational Fluid Dynamic Study on Polymer Heat Exchangers

Polymer heat exchangers have been developed for the applications involving weight restrictions or chemical compatibility and fouling issues owing to the low density, anticorrosive properties, and low thermal expansion of polymers. Recently development of additive manufacturing also brings new opportunities to make polymer heat exchangers with desired design that was hard to realize before. However, due to the lower thermal conductivity polymer composite, the overall heat transfer performance is still a challenge in the polymer heat exchanger technology. In present work, a computational fluid dynamic (CFD) model has been developed to study the overall heat transfer performance of additively manufactured polymer heat exchangers. The CFD results offer an insight of fluid flow and temperature distribution in the polymer heat exchangers. This study provides a guidance not only on the polymer material selection but also on the design of polymer heat exchangers. The conclusions will be helpful to design a polymer heat exchanger whose overall heat transfer performance is comparable to a metal heat exchanger.

Zhang, Mingkan↗
DOE OSTI2020

Nonideal mixing effects in warm dense matter studied with first-principles computer simulations

Here, we study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO 3 . First, we derive these curves from the equations of state (EOS) of the fully interacting systems, which were obtained using a combination of path integral Monte Carlo calculations at high temperature and density functional molecular dynamics simulations at lower temperatures. We then use the ideal mixing approximation at constant pressure and temperature to rederive these Hugoniot curves from the EOS tables of the individual elements. We find that the linear mixing approximation works remarkably well at temperatures above ~2 × 10 5 K, where the shock compression ratio exceeds ~3.2. The shape of the Hugoniot curve of each compound is well reproduced. Regions of increased shock compression, which emerge because of the ionization of L and K shell electrons, are well represented, and the maximum compression ratio of the Hugoniot curves is reproduced with high precision. Some deviations are seen near the onset of the L shell ionization regime, where ionization equilibrium in the fully interacting system cannot be well reproduced by the ideal mixing approximation. This approximation also breaks down at lower temperatures, where chemical bonds play an increasingly important role. However, the results imply that the equilibrium properties of binary and ternary mixtures in the regime of WDM can be derived from the EOS tables of the individual elements. This significantly simplifies the characterization of binary and ternary mixtures in the WDM and plasma phases, which otherwise requires large numbers of more computationally expensive first-principles computer simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Melting Behavior of Hydrogen Direct Reduced Iron in Molten Steel and Slag: An Integrated Computational and Experimental Study

Direct reduced iron (DRI) and hot briquetted iron (HBI) are essential feedstocks for tramp element control in the electric arc furnace (EAF). Due to greenhouse gas (GHG) concerns related to CO2 emissions, hydrogen as a substitute for natural gas and a reductant in DRI production is being widely explored to reduce GHG emissions in ironmaking. This study examines the melting behavior of hydrogen DRI (H-DRI) pellets in the EAF containing low-carbon (0.1 wt.%) molten steel and molten slag. A computational heat transfer model was developed to predict the melting behavior of H-DRI pellets. To validate the model, a set of experimental laboratory simulations was conducted by immersing H-DRI in a molten steel bath and slag. The temperature history at the center of the pellet during melting and the shell thickness at different melting stages were utilized to validate the model. The simulation results agree with the experimental measurements of steel balls and H-DRI in different metallic molten steel and slag baths.

Materials Science↗
DOE OSTI2024

Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid

As the SARS-CoV-2 virus continues to spread and mutate, it remains important to focus not only on preventing spread through vaccination but also on treating infection with direct-acting antivirals (DAA). The approval of Paxlovid, a SARS-CoV-2 main protease (M pro ) DAA, has been significant for treatment of patients. A limitation of this DAA, however, is that the antiviral component, nirmatrelvir, is rapidly metabolized and requires inclusion of a CYP450 3A4 metabolic inhibitor, ritonavir, to boost levels of the active drug. Serious drug–drug interactions can occur with Paxlovid for patients who are also taking other medications metabolized by CYP4503A4, particularly transplant or otherwise immunocompromised patients who are most at risk for SARS-CoV-2 infection and the development of severe symptoms. Developing an alternative antiviral with improved pharmacological properties is critical for treatment of these patients. By using a computational and structure-guided approach, we were able to optimize a 100 to 250 μM screening hit to a potent nanomolar inhibitor and lead compound, Mpro61. In this study, we further evaluate Mpro61 as a lead compound, starting with examination of its mode of binding to SARS-CoV-2 M pro . In vitro pharmacological profiling established a lack of off-target effects, particularly CYP450 3A4 inhibition, as well as potential for synergy with the currently approved alternate antiviral, molnupiravir. Development and subsequent testing of a capsule formulation for oral dosing of Mpro61 in B6-K18-hACE2 mice demonstrated favorable pharmacological properties, efficacy, and synergy with molnupiravir, and complete recovery from subsequent challenge by SARS-CoV-2, establishing Mpro61 as a promising potential preclinical candidate.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Ba₁₋ₓSrₓFeO₃₋ᵧ as an Improved Oxygen Carrier for Chemical Looping Air Separation: A Computational and Experimental Study

Chemical looping air separation (CLAS) is a promising method to generate pure carbon-dioxide from fuel combustion with a pure oxygen stream, which is produced through the capture, and targeted release, of oxygen from the atmosphere using a solid oxide carrier. The performance of this process depends on the redox characteristics of the oxide carrier. Using experimental oxygen-temperature-programmed desorption (TPD) and thermogravimetric analysis (TGA), the study shows that Ba₀․₇₅Sr₀․₂₅FeO₃ has improved oxygen storage capacity (OSC), oxidation, and reduction kinetics over pristine SrFeO₃ at temperatures ranging from 300-500 °C. The redox energetics computed by using first-principles density functional theory (DFT) calculations also depict the measured trend establishing it as an important descriptor of the measured performance. The Ba₁₋ₓSrₓFeO₃₋ᵧ depicts a Sr-substitution and oxygen stoichiometry induced structural phase transition from hexagonal at low temperatures to pseudo-cubic phase with higher OSC up to T=400 °C. Also, the mechanism leading to this structural phase transition is identified by performing electronic and vibrational structural calculations. This presentation was given on March 8, 2024 at the APS March Meeting in Minneapolis, MN.

Acharya, Shree Ram↗
DOE OSTI2024

Nonsteady Load Responses of Wind Turbines to Atmospheric and Mountain-Generated Turbulence Eddies, With Impacts on the Main Bearing: A Validation Study

Previous computational and field experiments identify three characteristic time scales in the aerodynamic responses of utility-scale wind turbine loads to atmospheric boundary layer (ABL) turbulence: a 30-90 second time scale for the passage of high/low speed "streaks" through the rotor plane, the blade and rotor rotation time scales (approximately 1 to 5 seconds), and a sub-second time scale created by blade rotation through gradients within eddy coherent structure. In the current study we compare aerodynamic load responses from daytime ABL turbulence quantified with large-eddy simulation and a actuator line model of the NREL 5 MW wind turbine with analysis of field data from the NREL/GE 1.5 MW wind turbine 5 kilometers east of the Rocky Mountain Front Range in Colorado. In addition, we contrast the responses to the passage of the mountain-generated eddies embedded within the westerly winds with the ABL eddies embedded within northerly/southerly winds. These analyses are in context with the nonsteady forcing of the main bearing by the aerodynamic generation of nontorque bending moments on the main shaft. Potentially relevant to main bearing failure mechanisms, both computational and field data show that the magnitudes of turbulence-generated nontorque bending moments, that we show generate nonsteady force on the main bearing, are of order, and often larger than, torque (which underlies power). However, the temporal variations in these two responses are uncorrelated, implying that the aerodynamic mechanisms that drive power and main bearing response are fundamentally different. We find this to be the case in the field with both mountain-generated eddies (westerly winds) and ABL-generated eddies (northerly/southerly winds). Whereas the time and length scales are comparable, the mountain eddies were somewhat more energetic than the northerly/southerly ABL eddies. Interestingly, however, the fluctuations in nontorque bending moment that force the main bearing were found to be stronger when forced by the ABL eddies than the mountain eddies. The field studies validate the key results from the computational study and show even stronger response in the nontorque bending moment than in the computer simulations. In all cases, the torque and nontorque bending moments are temporally uncorrelated, torque and power are driven by time variations in rotor-averaged horizontal wind velocity and nontorque bending moments are driven by time changes in the degree of nonuniformity in the distribution of velocity over the rotor plane. Thus the results generalize the mechanisms underlying nonsteady aerodynamic forcing to classes of turbulence eddy types with strength of order or stronger than ABL eddies with transverse scale of order the wind turbine rotor. These include atmospheric turbulence eddies, topography-generated turbulence eddies and, by extension, impacts of turbine-wake-scale turbulence eddies on downstream wind turbine rotors.

17 WIND ENERGY↗
DOE OSTI2025

Ba 1−x Sr x FeO 3−δ as an improved oxygen storage material for chemical looping air separation: a computational and experimental study

Chemical looping air separation (CLAS) is a promising technology to generate oxygen-rich gas streams to enable efficient carbon dioxide capture during fossil fuel combustion or gasification. CLAS relies on the capture and release of oxygen from the atmosphere using the redox properties of an oxygen-selective solid oxide carrier. This study investigates the redox characteristics of Ba 1−x Sr x FeO 3−δ (0.0 ≤ x ≤ 0.417, 0.0 ≤ δ ≤ 0.5) using a combination of density functional theory (DFT) calculations and experimental verification using X-ray diffraction, thermogravimetric analysis, and oxygen-temperature-programmed desorption. The DFT computed energies of the Ba 1−x Sr x FeO 3−δ perovskites reveal a composition-dependent transition from hexagonal to cubic phases as the Sr-concentration or oxygen vacancy concentration increases. Oxygen vacancy formation energies of the cubic perovskites are found to be lower than those of their hexagonal counterparts. A low oxygen diffusion barrier of ∼1 eV combined with the thermodynamic preference of Ba 1−x Sr x FeO 3−δ compositions that form in a cubic phase suggests them as promising candidates for oxygen storage applications. The experimental results corroborate this finding by identifying Ba 0.75 Sr 0.25 FeO 3−δ in the cubic phase as an optimal composition offering low-temperature oxygen storage capacities comparable to that of the state-of-the-art Sr 0.75 Ca 0.25 FeO 3−δ perovskite oxygen storage material at 325 °C and 350 °C.

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

Sulfur poisoning mechanism of LSCF cathode material in the presence of SO 2 : a computational and experimental study

Aiming at the comprehensive understanding of the single sulfur poisoning effect and, eventually, the multiple impurities poisoning phenomena on the SOFC (Solid Oxide Fuel Cell) cathode materials, the sulfur poisoning effect on the (La 0.6 Sr 0.4 ) 0.95 Co 0.2 Fe 0.8 O 3 (LSCF-6428) has been investigated in the presence of 10 ppm SO 2 at 800, 900, and 1000°C, respectively, with a combined computational and experimental approach. The good agreement between the CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) simulations and the XRD (X-Ray Diffraction), SEM (Scanning Electron Microscopy), and TEM (Transmission Electron Microscopy) characterization results support the reliability of the CALPHAD approach in the SOFC field. Furthermore, comprehensive simulations were made to understand the impact of temperature, P(SO 2 ), P(O 2 ), and Sr concentration on the threshold of SrSO 4 stability. Results showed that the formation of SrSO4 is thermodynamically favored at lower temperatures, higher P(SO 2 ), higher P(O 2 ), and higher Sr concentration. Finally, comparisons were also made between LSCF-6428 and LSM20 (La 0.8 Sr 0.2 MnO 3 ) using simulations, which confirmed that LSCF-6428 is a poor sulfur-tolerant cathode, in agreement with the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Preparation of excited states for nuclear dynamics on a quantum computer

We study two different methods to prepare excited states on a quantum computer, a key initial step to study dynamics within linear response theory. The first method uses unitary evolution for a short time T = O(√1 - F) to approximate the action of an excitation operator Ô with fidelity F and success probability P ≈ 1 – F. The second method probabilistically applies the excitation operator using the Linear Combination of Unitaries (LCU) algorithm. We benchmark these techniques on emulated and real quantum devices, using a toy model for thermal neutron-proton capture. Despite its larger memory footprint, the LCU-based method is efficient even on current generation noisy devices and can be implemented at a lower gate cost than a naive analysis would suggest. Here, these findings show that quantum techniques designed to achieve good asymptotic scaling on fault tolerant quantum devices might also provide practical benefits on devices with limited connectivity and gate fidelity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Managing negative values is reservoir inflow computation: A case study

Reservoir inflow is conventionally estimated using the water balance method, which involves the reservoir release and the change in storage during the period considered. As a result, the estimated inflow may sometimes be negative as the errors involved in each input variable build-up to the output. In our study, the fleet data was provided by the Tennessee Valley Authority (TVA) for their Norris Hydropower facility. Unlike the flow release data, which was readily accessible, the change in storage had to be calculated using the reservoir elevation and volume relationship. The original inflow estimates produced a wide range of negative values with large outliers, making it difficult to visualize the current trends. This paper describes a methodology to remove the negative values encountered during the inflow computation, and the results were analyzed by correlating with the nearby streamflow gaging stations.

Shibu, Asha↗
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 OSTI2022

Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

Rapid global urbanization and high-salinity wastewater disposal from industrial activities have exerted significant pressure on water resources. Over the past few years, temperature swing solvent extraction (TSSE) has been identified as a promising technique to desalinate hypersaline brines. Despite its potential, the TSSE desalination literature has been mainly based on empirical insights, and the limited molecular simulation studies have primarily focused on NaCl brines. Herein, we use molecular dynamics (MD) simulations to study the TSSE desalination of four different brines, namely, KCl, KBr, NaCl, and NaBr using diisopropylamine as the solvent. Based on both bulk and interfacial brine-diisopropylamine MD results, here we investigate the qualitative and quantitative performance of the simulations by benchmarking these results against our experimental evaluations of these same systems. MD results provide satisfactory qualitative agreement with the experimental data of water solubilization in the organic phase and amine solubilization in the aqueous phase for the KBr, KCl, and NaBr brines. Also, the molecular mechanism of solvation of ionic species by water molecules over diisopropylamine suggested by the MD simulations is in agreement with our experimental data. However, larger qualitative and quantitative deviations were observed for the NaCl brines, and this is likely due to polarization and charge transfer effects, as quantified by our quantum chemical calculations.

42 ENGINEERING↗