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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Theoretical Investigation of Solvent Effects on the Hydrodeoxygenation of Propionic Acid over a Ni(111) Catalyst Model

The effect of two solvents, liquid water and 1,4-dioxane, has been studied from first principles on the hydrodeoxygenation of propionic acid over a Ni (111) catalyst surface model. A mean-field microkinetic model was developed to investigate these effects at a temperature of 473 K. Under all reaction conditions, a decarbonylation mechanism is favored significantly over a decarboxylation pathway. Although no significant solvent effects were observed on the decarbonylation rate, a substantial solvent stabilization of two key surface intermediates in the decarboxylation mechanism, CH 3 CCOO and CH 3 CHCOO, lead to a notable increase of the decarboxylation rate by two orders of magnitude in liquid water and by one order of magnitude in liquid 1,4-dioxane. Furthermore, a significant solvent stabilization of the transition state of C-H bond cleavage of the α-carbon of CH 3 CHCO, relative to the stabilization of the C-C bond cleavage of the α-carbon of CH 3 CHCO, leads to a change in dominant pathway in the liquid phase environments. Finally, a sensitivity analysis shows that the C-OH bond cleavage of propionic acid and C-C bond cleavage of the α-carbon of CH 3 CHCO are the most rate controlling states in the gas phase. In contrast, in solvents the dehydrogenation of CH 3 CHCO becomes the most influential step. This shift in rate controlling state is attributed to the solvent effect on the dehydrogenation of CH 3 CHCO, which is facilitated in aqueous phase. Altogether, it is likely that the investigated (111) facet of Ni is not active for the hydrodeoxygenation of propionic acid in neither the gas nor liquid phase and other Ni facets or phases must be responsible for the experimentally observed kinetics.

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

Computational Methodology to Simulate Pyrometallurgical Processes in a Secondary Lead Furnace

Pyrometallurgical recovery of nonferrous metals involves a combination of thermally intensive transformations during exothermic gas-phase reactions, endothermic decomposition of solid charge, and melting of simpler solids. In the recovery of secondary lead, simultaneous thermal effects in a reverberatory-style furnace cause a melt pool to accumulate at the bottom, with lighter solids (slag) floating above and gaseous products from decomposition of the charge diffusing through the gas–slag interface. Species from oxy-fuel combustion of natural gas, species profiles from smelting reactions, and the formation of a melt pool consisting primarily of lead are simulated via a time-averaged formulation. Predictions of outflow are compared with preset inflow profiles to ensure conservation of mass. Thermal profiles for solid, liquid, and gas phases are presented by species. A novel method is implemented to model the latent heat of fusion using a heterogeneous chemical reaction. The simulation is conducted in Simcenter STAR-CCM+ v. 16.02.009-R8.

Rao, Vivek↗
DOE OSTI2024

Technoeconomic Analysis of a Solar Thermochemical Fuel Production Process Using a Packed-Bed Redox Reactor

The production of sustainable liquid fuels is paramount in decarbonization of difficult to abate sectors such as the aviation and maritime sectors. Solar thermochemical fuel production is a promising pathway to produce such fuels using concentrated solar thermal (CST) power driving high-temperature redox reactions, coupled with a gas-to-liquid process. In this work we present a preliminary technoeconomic analysis of a solar fuels plant, utilizing a new fixed-bed countercurrent redox reactor and combining both CST and photovoltaic arrays to supply the required energy.

ENERGY STORAGE,HYDROGEN,SOLAR ENERGY↗
DOE OSTI2023

A Deep Potential model for liquid–vapor equilibrium and cavitation rates of water

Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here, we utilize the Deep Potential methodology—a machine learning approach—to study this ubiquitous phase transition, starting from the phase diagram in the liquid–vapor coexistence regime. The machine learning model is trained on ab initio energies and forces based on the SCAN density functional, which has been previously shown to reproduce solid phases and other properties of water. Here, we compute the surface tension, saturation pressure, and enthalpy of vaporization for a range of temperatures spanning from 300 to 600 K and evaluate the Deep Potential model performance against experimental results and the semiempirical TIP4P/2005 classical model. Moreover, by employing the seeding technique, we evaluate the free energy barrier and nucleation rate at negative pressures for the isotherm of 296.4 K. Further, we find that the nucleation rates obtained from the Deep Potential model deviate from those computed for the TIP4P/2005 water model due to an underestimation in the surface tension from the Deep Potential model. From analysis of the seeding simulations, we also evaluate the Tolman length for the Deep Potential water model, which is (0.091 ± 0.008) nm at 296.4 K. Finally, we identify that water molecules display a preferential orientation in the liquid–vapor interface, in which H atoms tend to point toward the vapor phase to maximize the enthalpic gain of interfacial molecules. We find that this behavior is more pronounced for planar interfaces than for the curved interfaces in bubbles. This work represents the first application of Deep Potential models to the study of liquid–vapor coexistence and water cavitation.

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

Experiments and Simulations of Droplet Burning of Isobutanol Mixed with a Tier II Gasoline Certification Fuel and its Surrogate, Paper Number: SHTC2023-115267

This study presents an experimental and numerical results of combustion dynamics of a Tier II certification fuel/iso-butanol mixtures and its surrogate(S5)/iso-butanol mixtures. The experiments were carried out where gas transport was determined entirely by fuel evaporation to promote spherical symmetry during the burning process. The droplet initial diameters were in the range 0.55 mm to 0.62 mm. The combustion characteristics such as droplet diameters, flame standoff ratios and soot shell standoff ratios of indolene/iso-butanol mixtures are compared with S5/iso-butanol mixtures and the implications of iso-butanol addition to indolene and S5 on combustion are discussed. The presence of iso-butanol is experimentally found to reduce the formation of soot as the iso-butanol concentration was increased and the iso-butanol addition insignificantly influence the burning rate. Simulations were carried out with the detailed kinetic chemistry (324 species and 17608 reactions) from POLIMI. The detailed numerical model included unsteady gas and liquid transport, soot chemistry and radiative transport. The impact of iso-butanol on the burning rate, flame structure and soot formation are presented. Droplet burn rates were well predicted while flame diameters showed more variability depending on how the flame was defined in the numerical simulation (peak gas temperature and OH concentration). Simulations also show the influence of iso-butanol concentration on flame temperature, greenhouse gas emissions and soot formations.

Guo, Songtao↗
DOE OSTI2021

An exploration of benchtop X–ray emission spectroscopy for precise characterization of the sulfur redox state in cementitious materials

The evolution of sulfur chemistry in cements is best known in the bailiwick of failure mechanisms via sulfate attack but is equally important for its contributions to the reduction capacity of cementitious materials often used for immobilizing nuclear waste streams destined for long-term storage, e.g., cementitious waste forms (CWF). The total reduction capacity of CWFs, encompassing contributions from both S and Fe reductants, and its implications toward radionuclide immobilization is most often studied by destructive wet chemistry methods requiring acid digestion in the presence of Ce(IV) and subsequent titration and colorimetric interpretation. Here, we investigate a similarly analytical but nondestructive alternative, benchtop high resolution wavelength-dispersive x-ray fluorescence spectroscopy, most commonly known as x-ray emission spectroscopy (XES), for probing the bulk sulfur oxidation state distribution. We present here an initial investigation of S XES, including an improved experimental protocol for lab XES of inhomogeneous samples, both as a complement to the Ce(IV) test and for new scientific opportunities that it enables for observing changes in sulfur chemistry. We discuss future improvements and opportunities, including: (1) the practical challenges associated with coordinating XES and Ce(IV) liquid extraction for a more comprehensive perspective on reduction capacity and for a high-precision evaluation of uncertainties in the Ce(IV) test; and (2) new opportunities, due to the nondestructive nature of XES, for controlled evolution studies aimed at elucidating specific chemical responses of CWF’s exposed to invasive gas or liquid species or to accelerated aging by radiative dose or thermal treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2023

TRANSLATE - a Monte Carlo simulation of electron transport in liquid argon

Here, the microphysics of electron and photon propagation in liquid argon is a key component of detector design and calibrations needed to construct and perform measurements within a wide range of particle physics experiments. As experiments grow in scale and complexity, and as the precision of their intended measurements increases, the development of tools to investigate important microphysics effects impacting such detectors becomes necessary. In this paper we present a new time-domain Monte Carlo simulation of electron transport in liquid argon. The simulation models the TRANSport in Liquid Argon of near-Thermal Electrons (TRANSLATE) with the aim of providing a multi-purpose software package for the study and optimization of detector environments, with a particular focus on ongoing and next generation liquid argon neutrino experiments utilizing the time projection chamber technology. TRANSLATE builds on previous work of Wojcik and Tachiya, amongst others, introducing additional processes, including ionization, thus modeling the full range of drift electron scattering interactions. The simulation is validated by benchmarking its performance with swarm parameters from data collected in experimental setups operating in gas and liquid.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Influence of Pore Water on the Fracture of Silica Sand at Particle Scale

The fracture of particles has a significant influence on the engineering behavior of granular materials. There are no reported conclusive answers in the literature to explain the influence of pore water on the fracture of sand, gravel, railroad ballast rock, aggregates, rockfill, and so on. Here, in this paper, two novel techniques were adopted to investigate the influence of pore water on the fracture of natural silica sand at the particle scale. The three-dimensional (3D) synchrotron microcomputed tomography (SMT) imaging technique was used to acquire and analyze multiple 3D images of specimens composed of wetted silica sand that were subjected to confined one-dimensional (1D) compression loading up to the fracture stage. A few representative particles were identified and digitally separated from the liquid water and gas phases. The 3D SMT images offer clear experimental evidence of the phase transition of water from liquid to gas within the opening cracks. In addition, a computational fluid dynamics numerical simulation framework for water flow into an opening crack was adopted and the results show that the fast opening of the crack induced cavitation, water phase transition, and water hammer effects. The results of the numerical simulations agree with the confined 1D compression experiments where the onset of the bubbles (gas phase) within the crack is mainly generated during the secondary cavitation stage, and the generated bubble near the crack mouth opening resulted from the primary cavitation, which was directly caused by the crack expansion. The results reported in this paper present a new cavitation phenomenon that occurs during particle fracture, which offers a physics-based explanation of why water-wetted sand fractures at smaller stresses than dry and can pave the way for more in-depth future studies on the fracture of water-wetted sand.

cavitation↗
DOE OSTI2023

HCOO - aq Degradation in Droplets by OH aq in an Atmospheric Pressure Glow Discharge

Plasmas in contact with liquids can degrade organic molecules in solution, as reactive oxygen and nitrogen species produced in the plasma solvate into the liquid. Immersing small droplets (tens of microns in diameter) in the plasma can more rapidly activate the liquid compared to treating a large volume of liquid with a smaller surface-to-volume ratio. The interactions between a radio frequency glow discharge sustained in He/H 2 O and a water droplet containing formate (HCOO - aq ) immersed in and flowing through the plasma were modeled using a 0-dimensional global plasma chemistry model to investigate these activation processes. HCOO - aq interacts with OH aq , produced from solvation of OH from the gas phase. HCOO - aq concentrations were benchmarked with previously reported experimental measurements. The diameter of the droplet, initial HCOO - aq concentration, and gas flow rate affect only the HCOO - aq concentration and OH aq density, leaving the OH density in the gas phase unaffected. Power deposition and gas mixture (e.g., percentage of H 2 O) change both the gas and liquid phase chemistry. A general trend was observed – during the first portion of droplet exposure to the plasma, OH aq primarily consumes HCOO - aq . However, O2 - aq , a byproduct of HCOO - aq consumption, consumes OH aq once O2 - aq reaches a critically large density. Using HCOO - aq as a surrogate for OH aq sensitive contaminants, combinations of residence time, droplet diameter, water vapor density, and power will determine the optimum remediation strategy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Mathematical modeling of novel porous transport layer architectures for proton exchange membrane electrolysis cells

Thin foil based porous transport layers (PTLs) that contain highly structured pore arrays have shown promise as anode PTLs in proton exchange membrane electrolysis cells. These novel PTLs, fabricated with advanced manufacturing techniques, produce thin, tunable, multifunctional layers with reduced flow and interfacial resistances and high thermal and electric conductivities. To further optimize their design, it is important to understand their fundamental impact on the transport of protons, electrons, and liquid/vapor mixtures in the electrode. In this work, we develop a two-dimensional multiphysics model to simulate the coupled electrochemistry and multiphase transport in an electrolysis cell operated with the novel PTL architecture. The results show that larger pores improve access of water to the anode catalyst layer, which is beneficial for both the oxygen evolution reaction and membrane hydration. Larger pore sizes also improve oxygen gas transport from the catalyst layer, because generated oxygen gas is forced to travel in-plane through the anode catalyst layer until it reaches a pore opening that is connected to a channel. The discussed results confirm that the proposed thin foil based PTLs are fundamentally different from conventional PTLs, such as felts or layered meshes. The model developed in this work also provides generalizable insight into fundamental PEMEC phenomena, such as the competition between liquid and gas phase transport, membrane hydration and water management, and nonuniform electrochemical reactions, which are processes relevant to all PEMEC designs.

25 ENERGY STORAGE↗
DOE OSTI2023

3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers

X-ray free-electron lasers (XFELs) can probe chemical and biological reactions as they unfold with unprecedented spatial and temporal resolution. A principal challenge in this pursuit involves the delivery of samples to the X-ray interaction point in such a way that produces data of the highest possible quality and with maximal efficiency. This is hampered by intrinsic constraints posed by the light source and operation within a beamline environment. For liquid samples, the solution typically involves some form of high-speed liquid jet, capable of keeping up with the rate of X-ray pulses. However, conventional jets are not ideal because of radiation-induced explosions of the jet, as well as their cylindrical geometry combined with the X-ray pointing instability of many beamlines which causes the interaction volume to differ for every pulse. This complicates data analysis and contributes to measurement errors. An alternative geometry is a liquid sheet jet which, with its constant thickness over large areas, eliminates the problems related to X-ray pointing. Since liquid sheets can be made very thin, the radiation-induced explosion is reduced, boosting their stability. These are especially attractive for experiments which benefit from small interaction volumes such as fluctuation X-ray scattering and several types of spectroscopy. Although their use has increased for soft X-ray applications in recent years, there has not yet been wide-scale adoption at XFELs. Here, gas-accelerated liquid sheet jet sample injection is demonstrated at the European XFEL SPB/SFX nano focus beamline. Its performance relative to a conventional liquid jet is evaluated and superior performance across several key factors has been found. This includes a thickness profile ranging from hundreds of nanometres to 60 nm, a fourfold increase in background stability and favorable radiation-induced explosion dynamics at high repetition rates up to 1.13 MHz. Its minute thickness also suggests that ultrafast single-particle solution scattering is a possibility.

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

Next Generation Noble Liquid Detectors

The research program here combines Generic and Directed R\&D for Liquid Noble Gas detectors for neutrino physics and dark matter. In neutrino physics and dark matter research, we are addressing some of the most fundamental questions in particle physics today by studying these tiny particles in the electron family. To study them, detectors must be large, high precision, and ideally have the ability to collect detailed information from both charge and light from neutrino and dark matter interactions. Precision detection combined with large scales can be challenging. Liquid Argon detectors mitigate some of these challenges given the nature of its interaction medium and it’s relatively inexpensive cost per ton. Significant progress has been made in the last 15 years in developing these kinds of detectors to be built and operated at large scales. However there are still challenges and new ideas in moving these detectors from ton scale to kiloton scale. To be able to get the most out of these kinds of detectors directed questions with respect to specific components running and colleting data in the detectors must be understood. As well, new ideas on how to best combine charge and light measurements may lead to new ways to learn new things with these detectors. Experimental test stands to conduct this work, as is done in this proposal, to accomplish both of these goals are critical to address both of these questions. In the test stand enabled under this grant at Yale University’s Wright lab, new developments in efficient small scale setups were developed, instrumentation developed for running and future experiments (the SBND experiment at Fermilab at present, the DUNE experiment in the future) were and will be tested, and new ideas for charge and light determination for new measurements are under study. The long term impact of this work in neutrino physcis is both for the short and long baseline programs originating at Fermi National Accelerator Laboratory. At long baselines, the US flagship DUNE experiment will measure neutrino properties through neutrino oscillations using a beam originating at Fermilab and a massive LArTPC detector sited about a mile underground at the Sanford Underground Research Facility in Lead, South Dakota. Studies here on the high voltage for thes detectors, and ongoing work on charge and light production and collection in the TPC are relevant for the design and data taking of this and other LArTPC detectors to enable them to best measure the neutrinos created at Fermilab that then pass through the detector in South Dakota. What we learn in these detectors may ultimately change the course of how we understand neutrino’s impact in the early universe. What we learn about how to improve this detection technology and develop new ideas in Lar detectors in general may impact both future neutrino experiments and dark matter experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Enhancing Neutrino Event Reconstruction with Pixel-Based 3D Readout for Liquid Argon Time Projection Chambers

In this paper we explore the potential improvements in neutrino event reconstruction that a 3D pixelated readout could offer over a 2D projective wire readout for liquid argon time projection chambers. We simulate and study events in two generic, idealized detector configurations for these two designs, classifying events in each sample with deep convolutional neural networks to compare the best 2D results to the best 3D results. In almost all cases we find that the 3D readout provides better reconstruction efficiency and purity than the 2D projective wire readout, with the advantages of 3D being particularly evident in more complex topologies, such as electron neutrino charged current events. We conclude that the use of a 3D pixelated detector could significantly enhance the reach and impact of future liquid argon TPC experiments physics program, such as DUNE.

Adams, C↗
DOE OSTI2024

Exploring the Feasibility of a Carbon Dioxide Storage Hub in Western North Dakota

The University of North Dakota Energy & Environmental Research Center (EERC) and project partner ONEOK, Inc. (ONEOK) are investigating the feasibility of establishing a CO2 (carbon dioxide) storage hub in western North Dakota—in the heart of the Williston Basin. The conceived Roughrider Carbon Storage Hub would store CO2 captured from six gas-processing plants owned and operated by project partner ONEOK and a planned gas-to-liquids plant. This 2-year U.S. Department of Energy-sponsored Carbon Storage Assurance Facility Enterprise (CarbonSAFE) Phase II feasibility study is evaluating the aggregation of the CO2 captured from these seven sources for injection into stacked geologic storage complexes. The proposed hub includes several aspects that make it a highly qualified candidate for a feasibility study with a notably reduced project risk profile. These include 1) a project partner (ONEOK) with a committed goal to reduce greenhouse gas emissions; 2) prior subsurface data analysis supporting a potential stacked storage configuration with adequate CO2 storage resource; 3) commitment from local, regional, and state-level stakeholders; and 4) a state with U.S. Environmental Protection Agency underground injection control Class VI primacy. ONEOK’s assets in the Williston Basin provide significant environmental benefits by capturing and processing natural gas that may otherwise be flared or vented. Storing CO2 from these gas-processing facilities will reduce overall CO2 emissions in the basin while providing essential services to producers there and contributing to continued energy independence in the domestic markets.

03 NATURAL GAS↗
DOE OSTI2025

Electrocatalytically Upgrading Methane to Benzene in a Highly Compacted Microchannel Protonic Ceramic Membrane Reactor

This project aims to develop highly compacted microchannel protonic ceramic membrane reactors (HCM-PCMRs) for efficient and cost-effective methane dehydrogenation to aromatics (MDA, e.g., benzene). The integration of single-atom catalysis, electrocatalysis, membrane catalysis, membrane separation, and advanced manufacturing is designed to fulfill this goal. This project's success will ultimately develop a new cost-effective, efficient, and highly compacted infrastructure technology to address the flare and venting issue during oil and gas operations and other gas-to-liquid technologies. The key objectives for the three budget periods (BPs) are as follows.

02 PETROLEUM↗
DOE OSTI2022

Creation of hollow silica-fiberglass soft ceramics for thermal insulation

Hollow-structured materials show promise in thermal insulation because the shells encapsulating gaseous voids can interrupt heat transport pathways. Here, in this study, we present two low-cost routes to fabricate hollow silica nanoshells, via gas-phase and liquid-phase methods. The gas-phase synthesis method generates hollow shells by a droplet surface precipitation mechanism in a flame aerosol reactor. The liquid-phase synthesis route forms hollow shells by removal of a carbon template, which is produced by hydrothermal reaction of glucose. Both approaches (gas- and liquid-phase) provide hollow silica with amorphous structure, low thermal conductivity (0.023 and 0.026 W m –1 K –1 ), small particle size (442 and 383 nm), thin shell (35 and 36 nm), and low density (0.015 and 0.033 g cm –3 ). We employed high shear mechanical mixing to fabricate hollow silica-fiberglass composite ceramics. The resulting three-dimensional network provides the ceramics with robust mechanical elasticity and fire-retardancy while maintaining low thermal conductivity, dramatically outperforming an analogous material using commercial silica gel in place of the hollow nanoshells. Our findings provide two practical routes to synthesize hollow silica, either of which can be used to manufacture a class of hollow shell-fiber nanocomposite soft ceramics for energy-saving applications.

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

Emergent biaxiality in chiral hybrid liquid crystals

Biaxial nematic liquid crystals are fascinating systems sometimes referred to as the Higgs boson of soft matter because of experimental observation challenges. Here we describe unexpected states of matter that feature biaxial orientational order of colloidal supercritical fluids and gases formed by sparse rodlike particles. Colloidal rods with perpendicular surface boundary conditions exhibit a strong biaxial symmetry breaking when doped into conventional chiral nematic fluids. Minimization of free energy prompts these particles to orient perpendicular to the local molecular director and the helical axis, thereby imparting biaxiality on the hybrid molecular-colloidal system. The ensuing phase diagram features colloidal gas and liquid and supercritical colloidal fluid states with long-range biaxial orientational symmetry, as supported by analytical and numerical modeling at all hierarchical levels of ordering. Unlike for nonchiral hybrid systems, dispersions in chiral nematic hosts display biaxial orientational order at vanishing colloid volume fractions, promising both technological and fundamental research utility.

Colloids↗