SEARCH · Engineering Papers

Results for “Gas Separation”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,207 records · Page 67

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Synergistic Tuning of Microstructure and Morphology in Carbon Molecular Sieve Hollow Fibers for Propylene/Propane Separation

Abstract Asymmetric carbon molecular sieve (CMS) hollow fiber membranes with tunable micro‐ and macro‐structural morphologies for energy efficient propylene‐propane separation are reported here. A sub‐glass transition temperature (sub‐Tg) thermal oxidative crosslinking strategy enables simultaneous optimization of the intrinsic molecular sieving properties while also reducing the thickness of the CMS “skin” derived from the 6FDA : BPDA/DAM polyimide precursors. Such synergistic tuning of CMS microstructure and macroscopic morphology of CMS hollow fibers enables significantly increased propylene permeance (reaching 186.5 GPU) while maintaining an appealing propylene/propane selectivity of 13.3 for 50/50 propylene/propane mixed gas feeds. Our findings reveal a more refined and versatile tool than available with previous O 2 ‐doping pretreatments. The advanced approach here should be broadly useful to other polyimide precursors and diverse gas pairs.

Liu, Zhongyun [School of Chemical &amp, Biomolecul↗

DOE OSTI2024

Synergistic Tuning of Microstructure and Morphology in Carbon Molecular Sieve Hollow Fibers for Propylene/Propane Separation

Liu, Zhongyun↗

DOE OSTI2021

Energy Arbitrage: Comparison of Options for use with LWR Nuclear Power Plants

Arbitrage is the opportunistic buying and selling of a commodity during local pricing valleys and peaks respectively to maximize economic value. This report evaluates options for energy arbitrage integrated with existing light water reactor (LWR) nuclear power plants (NPPs) where nuclear energy could be stored in a variety of forms and later recovered to generate electrical power during periods when grid electricity demand and pricing are high. The forms of energy storage examined in this report include the potential value of batteries, hydrogen, and thermal energy storage for coupling with nuclear power. Various large demand response options are also analyzed, including the production of liquid nitrogen via air separation and liquefaction, liquefaction of hydrogen, compressed hydrogen, and the cryogenic capture of CO2. Demand response refers to dispatchable loads that can cycle up or down depending on-grid electricity demand to aid in balancing the grid. Large demand response options could dispatch to aid nuclear power stations in avoiding power turndowns by providing an alternate disposition for electrical energy by producing marketable products (e.g., liquid nitrogen, hydrogen, or captured CO2). Static conditions were chosen and analyzed in this report for each option. Dynamic operation or optimization of energy arbitrage or demand response are out of scope for this report. The analysis is based on storage systems with discharge capacities of 500 MW for which various durations of storage and costs of charging (electricity cost) are examined. While the value of thermal energy to an industrial user for flexible plant operations has been previously proven as a business case, this report evaluates costs of hydrogen energy storage and leading thermal energy storage options, and large demand response loads that could be integrated with LWRs in comparison to utility-scale battery storage for use of off-peak nuclear energy. Compilation of this information will be used by the Idaho National Laboratory (INL) RAVEN/HERON systems integration and economics tool to evaluate thermal energy dispatch to industrial users. Relative ranking of energy storage options was done using a levelized cost of storage (LCOS) metric which calculates a rough breakeven cost for the system, taking into account the capital and operating costs as well as the revenue from arbitrage. Table ES1 below shows the LCOS for each of the energy storage options considered. First, in the table, lithium iron (Fe) phosphate batteries are listed as the base case for comparison against the other options. Next is hydrogen storage where most of the hydrogen analyses assumed the hydrogen to be produced using solid oxide electrolytic cell (SOEC) high temperature steam electrolysis (HTSE). The others used existing models of polymer electrolyte membrane (PEM) low temperature electrolysis to produce hydrogen. HTSE performance parameters and costs were taken from existing INL models. Various means were assumed to convert the hydrogen to electricity, including PEM fuel cells (FCs) and a gas turbine mixed in a 30 vol% mixture with natural gas. Physical storage (pressure vessels) and geological storage (natural underground features) were used to store the hydrogen as noted. Geological storage is more economical, but the locations are limited because of the requirement for pre-existing geological formations that will support storage. Thermal energy storage (TES) options were also analyzed including electro-thermal energy storage (ETES) and four different liquid sensible heat TES storage media as noted (Hitec, Hitec XL, Therminol-66, and Dowtherm A). The ETES process considered was modified using existing public documentation on an Echogen process and uses a separate supercritical CO2 charge and discharge cycle with sand as the heat storage media.

25 ENERGY STORAGE↗

DOE OSTI2021

Investigating the Variation in Solvation Interactions of Choline Chloride-Based Deep Eutectic Solvents Formed Using Different Hydrogen Bond Donors

Choline chloride-based deep eutectic solvents (DESs) have gained widespread recognition as green solvents in catalysis and separation science as their designer properties permit solvation properties to be modulated by the choice of the hydrogen bond donor (HBD) as well as its molar ratio. Despite being one of the most popular classes of DESs, very little is currently understood regarding how their solvation characteristics differ among themselves as well as from other classes of DESs. Previous studies have shown that the catalytic activity, extraction efficiency, and solubilities of natural compounds can be influenced by the type of choline salt and HBD, but no study has systematically related these parameters with its solvation properties. In this study, inverse gas chromatography was employed for the first time to study the individual solvation characteristics of a diverse range of choline chloride and acetate-based DESs composed of amides, diols, organic acids, and carbohydrates. Furthermore, hydrogen bond acidity was found to be a dominant interaction for all DESs, especially those composed of organic acid HBDs. DESs composed of isomers of butane diol and hexane diol as HBDs exhibited higher hydrogen bond basicity and dispersive-type interactions compared to those composed of urea, acetamide, and organic acids with the position of the hydroxyl functional group influencing their solvation interactions. Choline acetate-based DESs exhibited lower dipolarity and stronger hydrogen bond basicity and dispersive-type interactions compared to choline chloride DESs. The solvation models developed in this study were used to interpret and explain DES behavior in previously reported studies involving catalysis, organic synthesis, and extractions demonstrating that the measured solute–solvent interactions can serve to predict the performance of choline chloride-based DESs when used in various applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Comprehensive two-dimensional gas chromatography under low-pressure conditions

The analysis of thermally labile and high-boiling point compounds by gas chromatography (GC) can be a challenge. One technique to overcome these challenges is low-pressure GC, which uses the vacuum produced from the mass spectrometer and wide-bore columns to elute compounds at significantly lower temperatures. While GC-MS is a powerful technique, comprehensive two-dimensional gas chromatography (GC × GC), allows for resolution of compounds that would typically coelute using GC. Here, in this study, a pesticide standard mixture (8270 MegaMix Standard) was analyzed using a conventional GC × GC-TOFMS configuration (0.25 mm inner diameter (i.d.) to a 0.18 mm i.d. column) and low-pressure GC × GC-TOFMS configuration (0.53 mm i.d. to a 0.53 mm i.d. column). Elution temperatures, sensitivity, and peak capacity were investigated for both configurations. Compounds eluted an average of 30 °C less on the low-pressure GC × GC-TOFMS configuration compared to the conventional GC × GC-TOFMS configuration. Moreover, the compounds were separated in ~13 min on the low-pressure GC × GC-TOFMS as opposed to 33 min for conventional GC × GC-TOFMS. However, due to the wide-bore columns and faster runtimes the low-pressure GC × GC-TOFMS had a lower, β corrected 2D peak capacity, n c,β,2D , of 1260 while the conventional GC × GC-TOFMS was 3588. Interestingly, both configurations yielded a similar peak capacity production of 93 peaks/min and 107 peaks/min for low-pressure and conventional GC × GC-TOFMS, respectively. A “real world” sample of diesel fuel was tested on the low-pressure and conventional GC × GC-TOFMS configurations and similar results were obtained compared to the pesticide standard mix except the peak capacity production of the low-pressure GC × GC-TOFMS configuration was higher than that of the conventional GC × GC-TOFMS method.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Quantifying spatial and vertical variations in soil C:N relationships in permafrost-affected landscapes

Permafrost regions are experiencing rapid changes that affect carbon (C) and nitrogen (N) cycles, with implications for vegetation dynamics and gas exchanges with the atmosphere. Soil C:N ratio is a key indicator of organic matter quality, yet spatial estimates of N stocks and C:N ratios lag behind those for C. We used quantile regression forests to compare direct and indirect digital soil mapping approaches for predicting soil C:N ratios at 0–30, 30–60, and 60–100 cm depths across a latitudinal transect in Alaska. The indirect approach – deriving C:N from separately predicted C and N stocks – outperformed direct mapping for the surface layer (0–30 cm), while direct mapping was marginally better at greater depths. However, prediction accuracy decreased with depth for both methods. Temperature and topography were the most important predictors. Both approaches overestimated low and underestimated high C:N ratios, with direct mapping showing greater bias. Our results underscore the challenges of modeling C:N ratios in heterogeneous, data-sparse permafrost soils, but also suggest that indirect mapping holds promise if supported by more extensive datasets.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Microstructure of irradiated AGR TRISO particle buffer layers as measured by X-ray computed tomography

Shrinkage of the initially low-density buffer layer in tristructural isotropic (TRISO) coated fuel particles during irradiation is a well-known phenomenon with potential implications for fission product and actinide transport, as well as potential pyrocarbon fracture that in some cases has been observed to impact particle performance. During post-irradiation examination, the buffer layer's structure is commonly determined using 2D microscopy of a particle cross section or a series of particle cross sections at staggered depths. Although these methods provide a general idea of the irradiated buffer microstructure, they do not provide a full picture of the TRISO coating microstructure. By contrast, x-ray computed tomography (XCT) provides full 3D imaging of the TRISO particle. Particles from various compacts irradiated for the Advanced Gas Reactor Fuel Development and Qualification Program were imaged using XCT. Some of these particles were selected because of abnormal fission product inventories (e.g., low 137 Cs), whereas others were randomly selected from the center of the fission product inventory distribution. Qualitative and quantitative analysis techniques were applied to the randomly selected particles as representatives of typical TRISO behavior to study the post-irradiation structure of the buffer layer. These results showed that, while separation of the buffer and inner pyrolytic carbon layers was a common behavior during the radiation-induced shrinkage of the buffer, a portion of the original buffer/inner pyrolytic carbon interface remained intact throughout irradiation in nearly all cases. Furthermore, these results also indicated clear trends in the degree of buffer densification with irradiation temperature and fluence.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Spark Channel Dynamics of Electrostatic Discharges

When two differently-charged objects are brought in close proximity to each other, the resulting high electric fields can cause electron avalanche breakdown of the air gap separating the objects, a process known as electrostatic discharge (ESD). If enough initial charge is stored on the objects, the electrical breakdown can proceed to ionize the air to such a degree that a highly conductive filament of plasma forms in the gap, known as a spark channel. The spark electrically bridges the air gap, resulting in a rapid pulse of current that neutralizes the charge difference. The current pulse produces significant heating of the gas in the spark, resulting in dissociation, ionization, thermal radiation, and hydrodynamic expansion. ESD presents a hazard to electrically-sensitive devices, with consequences such as economic losses (e.g. damaged electronics) or unsafe response (e.g. unintended ignition of flammable gas mixtures, initiation of detonators, etc.). For this thesis, the ESD spark is taken to occur between two conducting electrodes, with the spark channel being axisymmetric in a cylindrical coordinate system centered on the channel. An RLC-type circuit is used for the discharge model of the ESD event. The spark is treated as a time-dependent resistance that is in series with a capacitance, an inductance, and (optionally) a load resistance representing a “victim” component under threat from the ESD event. The primary motivation of this work is to use a numerical hydrodynamic model to understand the energy dissipation and transport processes in the spark. The model consists of the compressible Euler equations of mass, momentum, and energy conservation together with an Eddington/P1 approximation for thermal radiation transport. To close the hydrodynamic system, an equation of state (EOS) was fitted from tabular data for air that accounts for the dissociation and ionization of air species. The hydrodynamic equations are solved using a conservative Lagrangian finite volume method. These partial differential equations are coupled to the circuit equations by calculation of the spark resistance via numerical integration of the electrical conductivity of the channel. Computational results are compared against experimental measurements of discharge current and radial density of the spark channel.

42 ENGINEERING↗

DOE OSTI2026

Effect of NO on DME-Methanol HCCI Experimental Observations

Methanol is an attractive fuel for the maritime sector due to its wide availability. Its direct use as a fuel, however, is accompanied by challenges such as high latent heat of vaporization and low cetane number. A potential solution to overcome the ignition properties of methanol could be through on-board generation of dimethyl ether (DME) via catalytic dehydration of methanol. The resulting mixture from dehydration can be mixed in with the intake air to generate a homogenous charge compression ignition (HCCI) preburn for subsequent direct injection (DI) and successful ignition methanol at diesel–like timescales. However, if the preburn species are treated separately from the complete methanol MCCI approach the preburn heat release rate (HRR) phasing and behavior do not replicate the preburn behavior of the complete approach. Thus, the presence of the main methanol mixing controlled compression ignition (MCCI) combustion event influences the DME/methanol preburn kinetics. Specifically, it was found that trapped residual temperature alone was insufficient alone to be responsible for the observed differences, and that trace species concentrations of NO in the trapped residual gas also influenced DME/methanol kinetics increasing low temperature heat release (LTHR) magnitude and advancing high temperature heat release (HTHR) phasing. NO is not present in HCCI combustion of neat DME or DME/methanol blends nor is elevated gas temperature in the trapped residuals; both of which result in failure to accurately predict the HCCI combustion of DME/methanol blends when coupled with subsequent DI methanol MCCI. This work experimentally explores the effect of trapped residual temperature and NO on DME and DME/methanol HCCI combustion.

Jatana, Gurneesh [ORNL] (ORCID:0000000288903225)↗

DOE OSTI2024

Removing Basis Set Incompleteness Error in Finite-Temperature Electronic Structure Calculations: Two-Electron Systems

We investigate the basis-set-size dependence for quantities related to interacting electrons in the canonical ensemble. Calculations are performed using exact diagonalization (finite temperature full configuration interaction method) on two-electron model systems–the uniform electron gas (UEG) and the helium atom. Our data reproduce previous observations of a competition for how the internal energy converges between the ground-state correlation energy and the high-temperature kinetic energy. We explore how this can be related to component parts of the internal energy including kinetic, exchange, and correlation energies and show there is surprising nuance in how this can be broken down into mostly monotonically converging quantities. We also show that separation of the free energy into a free energy with/without correlation allows for monotonic convergence with basis set size due to the variational principle. We find that the free energy convergence matches the previously observed convergence properties of the internal energy. We discuss the free energy divergence that happens when converging a finite basis analytical hydrogen atom to the complete basis set limit and compare this to the energies of a helium atom in a large periodic box. Reducing the box size, we saw convergence trends for the helium atom that were similar to the UEG.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Novel Electrowinning Reactor for the Energy-Efficient, Low- Cost Production of Rare Earth Metals

This project developed a novel neodymium (Nd) electrowinning reactor for energy-efficient electrowinning of Nd metal. Throughout this project we have developed an alternative chloride based molten salt electrolysis process. Our process lowers the specific electrical energy consumption compared to the state of the art, while producing reusable chlorine gas and eliminating direct CO2 and PFC emissions. Facilities required for implementing the project were setup and designs were finalized, and a standard operating procedure for safe operation of high temperature electrolysis cells was written. The electrowinning reactor was designed and constructed. Electrolysis experiments confirmed the ability to reproducibly electrowin Nd metal on a Mo cathode. The current efficiency for Nd electrowinning was measured as a function of applied current density in the presence of the separator. Successful electrowinning of Nd sponge at high current densities (200 mA/cm2 and above) at a current efficiency >80% was demonstrated using multiple techniques. Stable Nd electrowinning up to 10h at 250 mA/cm2 was demonstrated. All of these design advancements were used to develop a techno-economic and life cycle assessment model that demonstrated that our process could be operated at cost of less than $0.20/kg-Nd (~30% lower compared to state of the art when comparing electrolysis energy cost) with a >20% total reduction in global warming potential compared to the state of the art while generating no direct CO2 or perfluorocarbon emissions.

42 ENGINEERING↗

DOE OSTI2020

Computationally Aided Design of a Small-Scale Waste-Glass Melter - 20452

To provide mission support to the WTP for the vitrification of legacy nuclear tank waste at the Hanford site, a reduced-scale vitrification pilot system is being designed to process simulated and actual radioactive tank wastes. The waste stored in underground tanks will be separated into HLW and LAW fractions, where the majority is LAW by mass (approximately 90%) and HLW by activity (greater than 95%). The first tank waste to be processed at the WTP will be LAW. Because Hanford tank waste and the resultant melter feed compositions are known to vary widely, pilot-scale operations are essential to identify potential problems, provide needed data, confirm assumptions, and determine impacts to full-scale melters and off-gas systems from these different feeds. In addition, the reduced-scale melter system must be capable of quickly providing results to operations without the typically high cost of full-scale radioactive operations and to provide an engineering platform in close proximity to local operations staff. The objectives of this computational modeling effort are to produce process conditions like those encountered in the WTP LAW melters and to minimize the volume of radioactive waste necessary for the evaluations. To this end, melter design features are being explored to increase production without significantly increasing surface area or melter-glass volumes or compromising data quality. In support of these objectives, a set of computational fluid dynamic models was developed to provide insight into the flow patterns within these small melters and evaluate design features to increase production without significantly increasing glass inventory. Computed velocities were evaluated at the interface between the cold cap and the molten-glass pool and within the bulk-glass pool. Since melt rate correlates with the velocity underneath the cold cap, this information can be used to select design features that produce the highest gains. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

ASMS 2024 Investigation of Uranyl Perchlorate Anion Complexes in the Gas Phase via Infrared Multiphoton Dissociation and Collision Induced Dissociation

Investigation of Uranyl Perchlorate Anion Complexes in the Gas Phase via Infrared Multiphoton Dissociation and Collision Induced Dissociation Brittany D. M. Hodges, Christopher A. Zarzana, JungSoo Kim, Jonathan Martens, and W. C. M. Berden Introduction (120 words max) Effects of electronic structure on chemical bonding and reactivity play critical roles shaping the chemical bonding and reactivity behaviors of heavy elements. Understanding the role of f electrons in bond formation between the actinide-series elements like uranium with other ligands is critical for solving technical challenges associated with these heavy elements, important to nuclear fuel cycles, efficient separations of rare earth metals, and understanding the chemistry of stored nuclear fuels and related environmental management sites. In this study, we further examine the interactions between uranyl and the perchlorate ion in order to understand the structures of these ions through the use of IRMPD. Here we report the IRMPD spectra of [UO2(ClO4)3]-, [UO3(ClO4)2]-, and a proposed transition state. Methods (120 word max) IRMPD spectra and CID spectra were acquired using a Bruker amaZon QIT/MS instrument at the Free-Electron Lasers for Infrared eXperiments (FELIX) laboratory at Radboud University. The FELIX QIT/MS is modified to allow for the high-intensity tunable IR beam from FELIX to be directed into the ion packet, resulting in multiphoton dissociation that is measured only when the IR frequency is in resonance with an adequately high absorption vibrational mode of the mass-selected complex. DFT geometry optimizations and frequency calculations using the Gaussian suite of programs were performed using B3LYP, TPSSh, and PBE0 level of theory with 6-31+G(d) basis for the O, C, H, and N atoms and the SDD basis set for U. The SDD basis set employs the Stuttgart/Dresden effective core potential. Preliminary Data or Plenary Speakers Abstract (300 words max) Metal ion clusters of uranyl perchlorate were formed via direct electrospray ionization. For each metal ligand complex of interest, the parent ion was isolated and collision induced dissociation fragmentation and Infrared Multiphoton Dissociation (IRMPD) fragmentation spectra were acquired. Results presented here are the first look at the IRMPD spectra of [UO3(ClO4)2]-, [UO2(ClO4)3]-. Structures were examined using Gaussian at different levels of theory B3LYP level of theory, TPPSh and PBE0 levels, to reflect the behaviors of uranium metal ligand complexes most accurately. In these structures, we identified an overlap between each of these uranyl stretches resulting in their largely being obscured by a perchlorate mode. The CID product spectra agree with similar structures reported by Groenewold for uranyl nitrate in 2006 (10.1021/ja058106n).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Intercomparison of Three Continuous Monitoring Systems on Operating Oil and Gas Sites

We compare continuous monitoring systems (CMS) from three different vendors on six operating oil and gas sites in the Appalachian Basin using several months of data. We highlight similarities and differences between the three CMS solutions when deployed in the field and compare their output to concurrent top-down aerial measurements and to site-level bottom-up inventories. Furthermore, we compare vendor-provided emission rate estimates to estimates from an open-source quantification algorithm applied to the raw CMS concentration data. This experimental setup allows us to separate the effect of the sensor platform (i.e., sensor type and arrangement) from the quantification algorithm. We find that 1) localization and quantification estimates rarely agree between the three CMS solutions on short time scales (i.e., 30 min), but temporally aggregated emission rate distributions are similar between solutions, 2) differences in emission rate distributions are generally driven by the quantification algorithm, rather than the sensor platform, 3) agreement between CMS and aerial rate estimates varies by CMS solution but is close to parity when CMS estimates are averaged across solutions, and 4) similar sites with similar bottom-up inventories do not necessarily have similar emission characteristics. These results have important implications for developing measurement-informed inventories and for incorporating CMS-inferred emission characteristics into emission mitigation efforts.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Characterization of Lab-Grown Cracks for Aerosol Transmission Testing

Motivation: Determine the length and opening of two lab-grown cracks, designated as LT-14 and LT-28, representative of stress corrosion cracks in spent nuclear fuel dry storage casks to supplement future testing of gas and aerosol transport. Problem: The extreme aspect ratio of the crack length to opening requires that imaging occurs in stages with the results merged before final analysis. Method: High magnification (1500x) optical images of both sides of the two plates were acquired. 20x stitched images with LSCM were acquired, fully stitched along the length, and leveled with newly developed PLATES Method in MATLAB®. Conclusion for LT-14: Side 1 is 47.25 mm long and has 366 separate crack features with an average length of 23.50 µm and an average opening of 8.27 µm. Side 2 is 69.44 mm long and has 550 separate crack features with an average length of 81.63 µm and an average opening of 67.70 µm. Conclusion for LT-28: Side 1 is 71.95 mm long and has 1,127 separate crack features with an average length of 42.27 µm and an average opening of 10.31 µm. Side 2 is 74.88 mm long and has 520 separate crack features with an average length of 98.13 µm and an average opening of 14.99 µm. The adjacent crack on side 1 is 18.95 mm long and has 37 separate crack features with an average length of 17.46 µm and an average opening of 10.42 µm. The adjacent crack on side 2 is 26.40 mm long and has 55 separate crack features with an average length of 87.26 µm and an average opening of 48.29 µm. Each adjacent crack is approximately 26 mm from the main crack.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Computational Fluid Dynamics-Based Modeling of Methane Flows Around Oil and Gas Equipment

Recent studies estimate that emissions from oil and gas production facilities contribute between 20 and 50% of the total methane ( CH 4 ) emitted in the US; therefore, quantifying and reducing these emissions are crucial for achieving climate goals. Methane quantification depends on both measuring methane concentrations and converting them to emissions through a modeling framework. Currently, simple atmospheric dispersion models are primarily used to quantify emissions and concentrations, but these estimates are highly uncertain when quantifying emissions from complex aerodynamic sources, such as oil and gas facilities. This investigation used a CFD modeling approach, which can account for aerodynamic complexity but has hitherto not been used to model methane concentrations downwind of a methane release of a known rate, and compared it against in situ measurements. High-time-resolution (1 Hz) methane concentration and meteorological data were measured during experiments conducted at the METEC on 21 March and 11 July 2024. The METEC site configuration, measured wind data, and controlled emission rates were used as input for the CONVERGE CFD model to model downwind CH 4 concentration. The modeling was carried out between 20 and 70 m, from two different points of release in two separate controlled-release experiments, one from a separator and another from a wellhead. In these experiments, we found that the CFD model could predict the CH 4 concentrations downwind of the release to a good degree. The model was evaluated on multiple metrics to assess its performance in estimating methane concentrations at typical fence line distances (∼30 m). These results help us to understand external flows and the ability of CFD models to predict downwind concentrations in aerodynamically complex environments.

03 NATURAL GAS↗

DOE OSTI2024

An improved stochastic weighted particle method for boundary driven flows

Here, the stochastic weighted particle method (SWPM) is a generalization of the Direct Simulation Monte Carlo (DSMC) method where particle weights are variable and dynamic. SWPM is backed by a strong theoretical foundation but has not been critically evaluated for problems of practical interest. A thorough assessment of SWPM for boundary-driven flows reveals significant numerical artifacts near the boundary, notably a diverging heat flux. To correct the boundary heat flux, two modifications to SWPM are proposed: separated grouping and a spatially-dependent weight transfer function. To gauge the relative efficiency of SWPM in comparison to DSMC, a high-Mach-number wheel flow which forms a strong density gradient is also simulated.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Catalytic Reduction of Carbon Monoxide to Liquid Fuels with Recyclable Hydride Donors

Solar light absorption and catalysis are physically separated processes in natural photosynthesis. Natural cofactors, such as nicotinamide adenine dinucleotides (NADH), transport electrons and hydrogen to regulate and activate enzymes at remote locations. The physical separation of light absorption from catalysis provides some inspiration for artificial photosynthesis. One rather extreme implementation is to use copper wires to transport carriers from photovoltaic cells to dark electrodes, where catalysis occurs. Indeed, with a futuristic electrical grid powered solely by photovoltaics, solar capture could be separated from catalysis by hundreds of miles. An alternative approach, that bares more similarity to natural photosynthesis, employs mobile NADH/NAD + -like species that shuttle between the light absorber and a proximate, yet unilluminated, location where catalysis occurs. Additionally, such a remote approach to solar photocatalysis was recently proposed for the reduction of carbon oxides, CO 2 and CO, to methanol by cascade catalysis. This developing artificial photosynthetic approach offers the promise of catalytic generation of methanol and oxygen gas with sunlight as the sole energy source and CO 2 and water as the only chemical feedstocks. This Viewpoint evaluates the strengths and weaknesses of this approach with an emphasis on CO reduction catalysis with photorecyclable hydride donors while looking forward to what might reasonably be achieved with continued research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗