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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Approximating the r-Process on Earth with Thermonuclear Explosions. Lessons Learned and Unanswered Questions

During the astrophysical r-process, multiple neutron captures occur so rapidly on target nuclei that their daughter nuclei generally do not have time to undergo radioactive decay before another neutron is captured. The r-process can be approximately simulated on Earth in certain types of thermonuclear explosions through an analogous process of rapid neutron captures known as the "prompt capture" process. Between 1952 and 1969, 23 nuclear tests were fielded by the US which were involved (at least partially) with the "prompt capture" process. Of these tests, 15 were at least partially successful. Some of these tests were conducted under the Plowshare Peaceful Nuclear Explosion Program as scientific research experiments. It is now known that the USSR conducted similar nuclear tests during 1966 to 1979. The elements einsteinium and fermium were first discovered by this process. The most successful tests achieved 19 successive neutron captures on the initial target nuclei. A review of the US program, target nuclei used, heavy element yields, scientific achievements of the program, and how some of the results have been used by the astrophysical community is given. Finally, some unanswered questions concerning very neutron-rich nuclei that could potentially have been answered with additional nuclear experiments is presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Multiscale simulations of novel lithium electrolytes for improved processability and performance of solid-state batteries

In FY23, we performed atomic-scale simulations and developed analysis tools to understand the dynamic behaviors of Li ions and cation/anion components and predict mechanical properties in a new class of Li-ion solid electrolytes (SEs) developed by TRINA. Specifically, we revealed the transport characteristics of Li ions in anion sublattice, rotational dynamics of anion and cation components, and the effect of cation and anion on Li transport as well as interactions between cation and anions. The results imply that the transport characteristics in these soft materials may be affected by processing conditions significantly, which will offer the necessary insights to optimize these future SEs and accelerate the deployment of practical and easily processable Solid-state batteries (SSBs).

25 ENERGY STORAGE↗
DOE OSTI2022

An Open-Source Framework for the Computational Analysis and Design of Autothermal Chemical Processes

The main project object was to develop software tools for simulating non-equilibrium autothermal processes, improving the prospects for identifying and designing such systems. The project demonstrates the use of these tools to simulate autothermal pyrolysis, a process recently developed at the pilot-plant scale at Iowa State University. In such process, instead of externally heating a reactor to pro-vide the enthalpy of pyrolysis, sufficient oxygen in the form of air is introduced into the reactor to support partial oxidation of reactants and products with the exothermic energy released supporting endothermic pyrolysis reactions. A fluidized bed is used to assure good mixing of biomass and oxidant and provide an isothermal reaction environment. The amount of oxygen required depends upon the kind of biomass being pyrolyzed and parasitic heat losses from the reactor. For example, for woody biomass pyrolyzed under conditions that simulate adiabatic operation, equivalence ratios can be as low as 0.06, compared to 0.20 or higher for autothermal gasifiers. By removing the heat transfer bottleneck of conventional pyrolysis, operation in autothermal mode allowed a significant increase in reactor throughput process, approaching five times the throughput of the conventionally operated pyrolyzer. Different simulation strategies were considered and developed: a zero-dimensional chemistry model was used to verify the applicability of kinetic schemes to predict biomass fast pyrolysis in autothermal conditions. Conventional chemical reactor models such as the plug flow reactor and the partially stirred reactor were used to investigate the role of mixing in the fluidized bed pyrolyzer and to establish the impact of mixing time on the gas-phase reactions. A comprehensive multiphase computational fluid dynamics (mCFD) framework, including polydisperse granular phase modeling and detailed chemical kinetics was formulated and used to model the experimental setup for autothermal biomass fast pyrolysis at ISU. Multiphase CFD was also used to investigate the role of biomass feed positioning on the mixing of biomass in the pyrolizer. Finally, a reduced order model (ROM), suitable to be implemented in process simulators was obtained. Both the mCFD and the ROM were validated against experiments.

09 BIOMASS FUELS↗
DOE OSTI2019

NREL's Capabilities in Modeling and Simulation of Thermal and Catalytic Conversion Processes

The Thermal and Catalytic Process Development Unit at NREL has state-of-the-art equipment for thermochemical process development and testing, ranging from catalyst and feedstock characterizations to bench-scale reactors to pilot plants. Within this facility NREL's thermal and catalytic simulation and modeling team integrates experimental and computational capabilities to address the complexities of real biomass and waste streams, enabling development of renewable energy technologies. This fact sheet summarizes the core capabilities and applications.

09 BIOMASS FUELS↗
DOE OSTI2019

Cesium Removal from Tank Waste Simulants Using Crystalline Silicotitanate at 12% and 100% TSCR Bed Heights

The Direct Feed Low-Activity Waste flowsheet provides for the early production of immobilized low-activity waste (LAW) by feeding waste directly from Hanford tank farms to the Hanford Tank Waste Treatment and Immobilization Plant (WTP) for vitrification. Prior to the transfer of feed to the WTP LAW Vitrification Facility, tank waste supernatant will be pretreated by the Tank Side Cesium Removal (TSCR) system to meet the WTP LAW waste acceptance criteria (<3.18E-5 Ci 137 Cs/mole of Na). This pretreatment will remove cesium from the waste stream using ion exchange (IX). The selected media for IX is crystalline silicotitanate (CST), product number UOP-IONSIV-R9140-B, manufactured by Honeywell UOP LLC (Des Plaines, IL). Testing was requested by Washington River Protection Solutions to better define IX processing using Low-Activity Waste Pretreatment System (LAWPS) prototypic IX unit operation process steps at full height and medium height. The information is intended to significantly contribute towards establishing accurate process flowsheets for the individual feed campaigns planned for the LAWPS. Column testing at both the medium (12% of the full bed height) and full height scales was conducted to evaluate process variables and scale up performance of Cs exchange onto the CST, Lot 8056202-999. Nominal process conditions used 5.6 M Na simulant processed at 1.8 bed volumes per hour (BV/h) at 20 °C. Process variables included 1) increased process temperature to 35 °C, 2) increased Na concentration to 6.0 M, 3) added organics to the 5.6 M Na simulant, and 4) flowrate changes. The medium scale tests used single columns containing 44 mL of <25 mesh CST in a 1.44 cm diameter column, 27 cm tall CST bed. The full height columns used lead/lag columns containing 1.15 L unsieved (as-received) CST in 2.54-cm-diameter columns, 226 cm tall CST beds. Two process flowrates were tested at the full height: 1.30 and 1.82 BV/h. IX testing with simulant solutions was conducted using TSCR prototypic IX unit operations: feed processing, feed displacement with 0.1 M NaOH, water rinse, and solution expulsion with compressed air.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Development of a continuous synthesis process for carbamazepine using validated in-line Raman spectroscopy and kinetic modelling for disturbance simulation

Mitigation of failure modes in the continuous synthesis (CS) of a drug substance (DS) has the potential to widen the adoption of continuous manufacturing (CM) technologies by the pharmaceutical industry. Here, this work demonstrates the development of a robust continuous process for the synthesis of carbamazepine (CBZ), an essential medicine as per the World Health Organization (WHO), facilitated by kinetic modelling and monitored by in-line Raman spectroscopy. Accurate kinetic modelling and the use of validated process analytical technology (PAT) models for quantitative measurement were found to play an important role in developing CS of drug substances. Kinetic data for the formation of CBZ from iminostilbene (ISB) were collected by batch reaction sampling and high-performance liquid chromatography (HPLC) analysis. A non-linear solver and iterative method was applied to determine two sets of Arrhenius parameters simultaneously for the reaction system by minimizing the standard error of the model fit. The start-up and dynamic equilibrium stages for the CS of CBZ using a continuous stirred tank reactor (CSTR) were modelled based on the batch kinetic data and employed to optimize conversion and simulate process disturbances. An in-line Raman spectroscopy method was successfully developed, validated, and integrated to determine the concentrations of CBZ and ISB within the operating range for the CS. The CS kinetic model was evaluated experimentally from startup to dynamic equilibrium over 10 residence times with monitoring by HPLC and in-line Raman spectroscopy. The developed kinetic model in tandem with in-line Raman spectroscopy successfully predicted disturbances due to changes in process variables and can serve as a useful tool in the future design of advanced process control strategies for the continuous synthesis of CBZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Angular momentum role in the hypercritical accretion of binary-driven hypernovae

The induced gravitational collapse paradigm explains a class of energetic, E{sub iso}≳10{sup 52} erg, long-duration gamma-ray bursts (GRBs) associated with Ic supernovae, recently named binary-driven hypernovae. The progenitor is a tight binary system formed of a carbon–oxygen (CO) core and a neutron star (NS) companion. The supernova ejecta of the exploding CO core trigger a hypercritical accretion process onto the NS, which reaches the critical mass in a few seconds, and gravitationally collapses to a black hole, emitting a GRB. In our previous simulations of this process, we adopted a spherically symmetric approximation to compute the features of the hypercritical accretion process. We here present the first estimates of the angular momentum transported by the supernova ejecta, L{sub acc}, and perform numerical simulations of the angular momentum transfer to the NS during the hyperaccretion process in full general relativity. We show that the NS (1) reaches either the mass-shedding limit or the secular axisymmetric instability in a few seconds depending on its initial mass, (2) reaches a maximum dimensionless angular momentum value, [cJ/(GM{sup 2})]{sub max}≈0.7, and (3) can support less angular momentum than the one transported by supernova ejecta, L{sub acc}>J{sub NS,max}, hence there is an angular momentum excess that necessarily leads to jetted emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

High-Resolution Regional Atmosphere–Ocean–Wave Coupled Simulations of Hurricane Henri (2021)

To explore the integrated effects of ocean and ocean surface wave related physical processes on TC simulations, a set of three model simulations is performed. * In experiment 'A', the event is modeled using the Weather Research Forecasting (WRF) model alone with prescribed Sea Surface Temperature (SST) at 6-hour intervals. * In experiment ‘AO,’ WRF is coupled with the Finite Volume Community Ocean Model (FVCOM), enabling variable exchange between atmosphere and ocean, but without considering ocean surface wave-related physical processes. * In experiment ‘AOW’, WRF, FVCOM, and Simulating WAves Nearshore (SWAN) exchange variables with each other every hour through the OASIS3-MCT Coupler to allow direct and indirect atmosphere-ocean-wave interactions. * Observational data are also included in this dataset (Dropsonde, HRD-Radar, NDBC_wave). All simulations are initialized at 18:00 UTC on August 19, 2021, within a domain encompassing the western North Atlantic Ocean. The atmospheric domain features a horizontal resolution of 3 km. The ocean domain, which covers a substantial portion of the WRF ocean domain, employs an unstructured triangular grid with resolutions ranging from 3 km near the coast to 9 km in the open ocean, effectively resolving the complex coastline of the U.S. Northeast Coast. Initial and boundary conditions for the atmosphere model are obtained from the 6-hourly 0.25° NCEP (National Centers for Environmental Prediction) Global Forecast System (GFS; NCEP, 2015) data.

17 WIND ENERGY↗
DOE OSTI2026

High-Resolution Regional Atmosphere–Ocean–Wave Coupled Simulations of Hurricane Henri (2021)

To explore the integrated effects of ocean and ocean surface wave related physical processes on TC simulations, a set of three model simulations is performed. * In experiment 'A', the event is modeled using the Weather Research Forecasting (WRF) model alone with prescribed Sea Surface Temperature (SST) at 6-hour intervals. * In experiment ‘AO,’ WRF is coupled with the Finite Volume Community Ocean Model (FVCOM), enabling variable exchange between atmosphere and ocean, but without considering ocean surface wave-related physical processes. * In experiment ‘AOW’, WRF, FVCOM, and Simulating WAves Nearshore (SWAN) exchange variables with each other every hour through the OASIS3-MCT Coupler to allow direct and indirect atmosphere-ocean-wave interactions. * Observational data are also included in this dataset (Dropsonde, HRD-Radar, NDBC_wave). All simulations are initialized at 18:00 UTC on August 19, 2021, within a domain encompassing the western North Atlantic Ocean. The atmospheric domain features a horizontal resolution of 3 km. The ocean domain, which covers a substantial portion of the WRF ocean domain, employs an unstructured triangular grid with resolutions ranging from 3 km near the coast to 9 km in the open ocean, effectively resolving the complex coastline of the U.S. Northeast Coast. Initial and boundary conditions for the atmosphere model are obtained from the 6-hourly 0.25° NCEP (National Centers for Environmental Prediction) Global Forecast System (GFS; NCEP, 2015) data.

17 WIND ENERGY↗
DOE OSTI2017

Numerical Simulation of Polynomial-Speed Convergence Phenomenon

We provide a hybrid method that captures the polynomial speed of convergence and polynomial speed of mixing for Markov processes. The hybrid method that we introduce is based on the coupling technique and renewal theory. We propose to replace some estimates in classical results about the ergodicity of Markov processes by numerical simulations when the corresponding analytical proof is difficult. After that, all remaining conclusions can be derived from rigorous analysis. Then we apply our results to seek numerical justification for the ergodicity of two 1D microscopic heat conduction models. The mixing rate of these two models are expected to be polynomial but very difficult to prove. In both examples, our numerical results match the expected polynomial mixing rate well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Evaluation of longitudinal double-spin asymmetry measurements in semi-inclusive deep-inelastic scattering from the proton for the ECCE detector design

The evaluation of the measurement of double-spin asymmetries for charge-separated pions and kaons produced in deep-inelastic scattering from the proton using the ECCE detector design concept is presented, for the combinations of lepton and hadron beam energies of 5 × 41 GeV 2 and 18 × 275 GeV 2 . The study uses unpolarised simulated data that are processed through a full GEANT simulation of the detector. These data are then reweighted at the parton level with DSSV helicity distributions and DSS fragmentation functions, in order to generate the relevant asymmetries, and subsequently analysed. Furthermore, the performed analysis shows that the ECCE detector concept provides the resolution and acceptance, with a broad coverage in kinematic phase space, needed for a robust extraction of asymmetries. This, in turn, allows for a precise extraction of sea-quark helicity distributions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Estimating Cost and Energy Demand in Producing Lithium Hexafluorophosphate for Li-Ion Battery Electrolyte

In this work, the production of Lithium hexafluorophosphate (LiPF 6 ) for Lithium-ion battery application is studied. Spreadsheet-based process models are developed to simulate three different production processes. These process models are then used to estimate and analyze the factors affecting cost of manufacturing, energy demand, and environmental impact due to greenhouse gas (GHG) emissions. Moreover, the results indicate that in a facility with a capacity of making 10,000 metric tons per year of LiPF 6 the cost of production is around $20 per kg of LiPF 6 , energy consumption is around 30 GWh per year, and the emission of greenhouse gases in CO 2- equivalent gases is around 80 metric tons per day. The impact of change in process and economic parameters on the cost of production, energy demand, and emissions is studied. In addition, a few insights on reducing the cost of production are presented. Lastly, the impact of varying LiPF 6 costs on the overall cost of a Li-ion battery ($ kWh -1 ) is presented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Experimental analysis of conductive drying of paper and board

The primary heat transfer source in the conventional multi-cylinder drying of paper and board is conduction. Conduction is facilitated by high-tension contact with steam-heated cylinders, while convective drying, the main mass transfer source, operates as heated air flows over the paper web in the pockets. This conduction process occurs at elevated temperatures and contact pressures to ensure effective contact between the wet paper web and the heated cylinders. The contact pressures and temperatures of the hot surface significantly influence the conductive drying characteristics. This research paper presents an experimental study that involves designing a simple lab-scale setup with in-situ and continuous sensing capabilities for various commercially available grades of paper and board. Embedded thermocouples measure the temperatures of the heated platen and the sheet, allowing the collection of flux data to determine heat transfer characteristics. Here, the goal of this study is to ascertain the instantaneous contact coefficients for different basis weights as a function of moisture content. The acquired data will provide valuable insights and information towards process development, design and simulation of the paper drying process.

42 ENGINEERING↗
DOE OSTI2023

Constraining Inputs to Realistic Kilonova Simulations through Comparison to Observed r -process Abundances

Kilonovae, one source of electromagnetic emission associated with neutron star mergers, are powered by the decay of radioactive isotopes in the neutron-rich merger ejecta. Models for kilonova emission consistent with the electromagnetic counterpart to GW170817 predict characteristic abundance patterns, determined by the relative balance of different types of material in the outflow. Assuming that the observed source is prototypical, this inferred abundance pattern in turn must match r -process abundances deduced by other means, such as what is observed in the solar system. We report on analysis comparing the input mass-weighted elemental compositions adopted in our radiative transfer simulations to the mass fractions of elements in the Sun, as a practical prototype for the potentially universal abundance signature from neutron star mergers. We characterize the extent to which our parameter inference results depend on our assumed composition for the dynamical and wind ejecta and examine how the new results compare to previous work. We find that a dynamical ejecta composition calculated using the FRDM2012 nuclear mass and FRLDM fission models with extremely neutron-rich ejecta ($Y_e$ = 0.035) along with moderately neutron-rich ($Y_e$ = 0.27) wind ejecta composition yields a wind-to-dynamical mass ratio of $M_w$/$M_d$ = 0.47, which best matches the observed AT2017gfo kilonova light curves while also producing the bestmatching abundance of neutron capture elements in the solar system, though, allowing for systematics, the ratio may be as high as of order unity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Direct numerical simulation of mechanical response in synthetic additively manufactured microstructures

Additive manufacturing (AM) processes for metals can yield as-built microstructures that vary significantly from their cast or wrought counterparts. These microstructural variations can in turn, have profound effects on the properties of a component. Here, a modeling methodology is presented to investigate microstructurally-influenced mechanical response in additively manufactured structures via direct numeral simulation. Three-dimensional, synthetic voxelized microstructures are generated by kinetic Monte Carlo (kMC) additive manufacturing process simulations performed at four scan speeds to create a thin-wall cylindrical geometry notionally constructed using a concentric-pathed directed energy deposition AM process. The kMC simulations utilize a steady-state molten pool geometry that is held constant throughout the study. Resultant microstructures are mapped onto a highly-refined conformal finite-element mesh of a part geometry. A grain-scale anisotropic crystal elasticity model is then used to represent the constitutive response of each grain. Here, the response of the structure subjected to relatively simple load conditions is studied in order to provide understanding of both the influence of AM processing on microstructure as well as the microstructure's influence on the macroscale mechanical response.

42 ENGINEERING↗
DOE OSTI2016

Heat Pump Clothes Dryer Model Development

A heat pump clothes dryer (HPCD) is an innovative appliance that uses a vapor compression system to dry clothes. Air circulates in a closed loop through the drum, so no vent is required. The condenser heats air to evaporate moisture out of the clothes, and the evaporator condenses water out of the air stream. As a result, the HPCD can achieve 50% energy savings compared to a conventional electric resistance dryer. We developed a physics-based, quasi-steady-state HPCD system model with detailed heat exchanger and compressor models. In a novel approach, we applied a heat and mass transfer effectiveness model to simulate the drying process of the clothes load in the drum. The system model is able to simulate the inherently transient HPCD drying process, to size components, and to reveal trends in key variables (e.g. compressor discharge temperature, power consumption, required drying time, etc.) The system model was calibrated using experimental data on a prototype HPCD. In the paper, the modeling method is introduced, and the model predictions are compared with experimental data measured on a prototype HPCD.

Heat Pump Clothes Dryer↗