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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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Biocatalytic Yarn for Peroxide Decomposition with Controlled Liquid Transport

In this study, a robust biocatalytic yarn with controllable liquid transport properties is created by coating thin layers of chitosan containing catalase onto a cellulosic yarn. The resulting material integrates enzyme catalytic functionality with protective coating properties of chitosan and structural functionality of the textile. Mild immobilization conditions and good affinity between the two polysaccharides minimize enzyme inactivation during the preparation steps and prevent enzyme from leaching during peroxide decomposition testing and washing, providing a novel and versatile enzyme immobilization strategy. The catalytic efficiency of enzymes in a reaction containing solid, liquid, and gas phases is facilitated when dissolved enzyme substrate is transported by liquid flowing through the coated textile structure. The flow-through configuration decomposes at least two times more peroxide in a twenty-times smaller reaction zone volume compared to a stirred tank configuration. Liquid transport through the yarn and liquid spatial distribution within the yarn are investigated by in situ neutron radiography and neutron computed tomography, revealing a constrained wicking mechanism that benefits biocatalytic yarn performance. This new class of sustainable and flexible biocatalytic textile matrices has beneficial multifunctional properties, not previously described, that are applicable for numerous small- and large-scale applications including controlled flow reactors and reactive filtration.

36 MATERIALS SCIENCE↗

Spatiotemporal control of liquid crystal structure and dynamics through activity patterning

Active materials are capable of converting free energy into mechanical work to produce autonomous motion, and exhibit striking collective dynamics that biology relies on for essential functions. Controlling those dynamics and transport in synthetic systems has been particularly challenging. Here, we introduce the concept of spatially structured activity as a means of controlling and manipulating transport in active nematic liquid crystals consisting of actin filaments and light-sensitive myosin motors. In this work, simulations and experiments are used to demonstrate that topological defects can be generated at will and then constrained to move along specified trajectories by inducing local stresses in an otherwise passive material. These results provide a foundation for the design of autonomous and reconfigurable microfluidic systems where transport is controlled by modulating activity with light.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Preferential adsorption of noble gases in zeolitic tuff with variable saturation: A modeling study of counter-intuitive diffusive-adsorptive behavior

Noble gas transport through geologic media has important applications in the prediction and characterization of measured gas signatures related to underground nuclear explosions (UNEs). Retarding processes such as adsorption can cause significant species fractionation of radionuclide gases, which has implications for measured and predicted signatures used to distinguish radioxenon originating from civilian nuclear facilities or from UNEs. Accounting for the effects of variable water saturation in geologic media on tracer transport is one of the most challenging aspects of modeling gas transport because there is no unifying relationship for the associated tortuosity changes between different rock types, and reactive transport processes such as adsorption that are affected by the presence of water likewise behave differently between gas species. In this study, we perform numerical diffusive-adsorptive transport simulations to estimate gas transport parameters associated with bench-scale laboratory diffusion cell experiments measuring breakthrough in zeolitic and non-zeolitic rocks for a gaseous mixture of xenon, krypton, and SF 6 at varying degrees of water saturation (S w ). Counter-intuitive transport behavior was observed in the zeolitic rock experiments whereby breakthrough concentrations were significantly higher when the core was partially saturated (S w = 17 %) than under dry (S w = 0 %) conditions. Breakthrough of xenon was especially retarded in the dry core – likely due to comparatively high affinity of xenon for zeolitic adsorption sites – and estimated effective diffusion coefficients for all gases were approximately an order of magnitude lower than what is predicted by porosity-tortuosity models. We propose the counter-intuitive behavior observed is because water infiltration of zeolite nanopores reduces both the adsorptive capacity of the rock and the tortuosity of connected flow paths. We developed a two-site competitive kinetic Langmuir adsorption reaction for the porous media transport simulator in order to constrain transport parameters within zeolitic tuff, where differential adsorption to zeolite and non-zeolite pores was observed. We determined that liquid saturation-dependent diffusive-adsorptive transport is affected by subtle and at times competing processes that are specific to different gases, which have a significant overall influence on effective transport parameters.

58 GEOSCIENCES↗

Ion Transport in Concentrated Crosslinked Solid Polymer Electrolytes

Crosslinking polymers is a common approach to create mechanically stable solid materials such as polymer electrolytes for lithium batteries. In conventional liquid electrolytes, the solvent molecules move freely to accommodate the field-induced motion of ions. However, in crosslinked polymer electrolytes, the rearrangement of polymer segments is constrained by the deformation limits of the network. Herein, we develop a new transport model that accounts for both the formation of concentration gradients and the elasticity of the electrolyte. The elasticity is incorporated by adding an additional term related to the entropy of crosslinked strands to the electrochemical potential of the salt. The resulting Crosslink Model contains two adjustable parameters: $\mathcal{N}$, the average number of monomers in a strand, and λ crit , the maximum strain the network can sustain. These solid-like constraints produce singularities in the governing transport equations, fundamentally altering the concentration profiles. Plateaus in salt concentrations emerge near the electrodes, and network elasticity introduces a strain overpotential. When compared to a Baseline Model ($\mathcal{N}$ → ∞, equivalent to concentrated solution theory), which predicts steepest gradients near the electrodes, both models yield similar current–voltage relationships. Model predictions are compared to electrochemical data for a poly(ethylene oxide)-based crosslinked polymer electrolyte.

Patel, Vivaan [University of California, Berkeley,↗

Utilizing Environmental Tracers to Reduce Groundwater Flow and Transport Model Parameter Uncertainties

Abstract Non‐uniqueness in groundwater model calibration is a primary source of uncertainty in groundwater flow and transport predictions. In this study, we investigate the ability of environmental tracer information to constrain groundwater model parameters. We utilize a pilot point calibration procedure conditioned to subsets of observed data including: liquid pressures, tritium ( 3 H), chlorofluorocarbon‐12 (CFC‐12), and sulfur hexafluoride (SF 6 ) concentrations; and groundwater apparent ages inferred from these environmental tracers, to quantify uncertainties in the heterogeneous permeability fields and infiltration rates of a steady‐state 2‐D synthetic aquifer and a transient 3‐D model of a field site located near Riverton, Wyoming (USA). To identify the relative data worth of each observation data type, the post‐calibration uncertainties of the optimal parameters for a given observation subset are compared to that from the full observation data set. Our results suggest that the calibration‐constrained permeability field uncertainties are largest when liquid pressures are used as the sole calibration data set. We find significant reduction in permeability uncertainty and increased predictive accuracy when the environmental tracer concentrations, rather than apparent groundwater ages, are used as calibration targets in the synthetic model. Calibration of the Riverton field site model using environmental tracer concentrations directly produces infiltration rate estimates with the lowest uncertainties, however; permeability field uncertainties remain similar between the environmental tracer concentration and apparent groundwater age calibration scenarios. This work provides insight on the data worth of environmental tracer information to calibrate groundwater models and highlights potential benefits of directly assimilating environmental tracer concentrations into model parameter estimation procedures.

54 ENVIRONMENTAL SCIENCES↗

The temperatures of ejecta transporting in vacuum and gases

In this work, we measure continuous thermal radiance from evolving clouds of liquid metal fragments ejected into vacuum, nonreactive, and reactive gas. We implement a model for the thermalization of the ejecta and gas and use this to constrain the absolute temperature of the ejecta cloud. This model enables further analyses of ejecta thermal behavior under a variety of conditions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

High-Pressure Sound Velocity Measurements of Liquids Using In Situ Ultrasonic Techniques in a Multianvil Apparatus

Sound velocity and equation of state of liquids provide important constraints on the generation, presence, and transport of silicate and metallic melts in the Earth’s interior. Unlike their solid counterparts, these properties of liquids pose great technical challenges to high-pressure measurements and are poorly constrained. Here we present the technical developments that have been made at the GSECARS beamline 13-ID-D of the Advanced Photon Source for the past several years for determination of sound velocity of liquids using the ultrasonic techniques in a 1000-ton Kawai-type multianvil apparatus. Temperature of the sound velocity measurements has been extended to ~2400 K at 4 GPa and ~2000 K at 8 GPa to enable studies of liquids with very high melting temperatures, such as the silicate liquids.

58 GEOSCIENCES↗

Temperature and conductivity in shock compressed bridgmanite MgSiO 3 up to 2 TPa

The melting behavior and transport properties of MgSiO 3 at multi-megabar pressures remain poorly constrained despite their importance for high-pressure silicate physics. Here we report the first direct measurements of temperature and optical reflectivity in shock-compressed bridgmanite (MgSiO 3 ) using laser-driven decaying shock compression combined with velocimetry and optical pyrometry. Temperature and reflectivity data spanning approximately 4000–60 000 K were used to constrain the MgSiO 3 melting curve and to infer its electrical conductivity. We find that the MgSiO 3 melting curve becomes shallower than that of iron above 400 GPa, yielding lower melting temperatures in planetary mantles than predicted by several previous theoretical estimates. Across the solid-liquid transition, the inferred electrical conductivity increases significantly, reaching ∼2000 Ω cm −1 . These results provide experimental benchmarks for theoretical models of silicate melting and transport under extreme pressure-temperature conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Dynamic, Adaptive, Systems and Materials: Complex, Simple and Emergent Behaviors

This program has been funded by DoE/BES for twenty years. It has moved into and out of various subjects as it has developed, but it has retained its focus on complexity and complex systems. The project has evolved in the following way: Self-Assembly and Biomimetic Self-Assembly: All self-assembling systems depend upon a minimum of two types of interaction: a repulsion and an attraction. For the familiar molecular systems, attractive interactions are typically hydrogen bonds and electrostatic interactions. Repulsive interactions include steric effects, hydrophobic effects (in biological systems), and charge-charge repulsion. We have expanded this repertoire to include surface interactions, magnetic interactions, and others. I list these systems in the order in which we have explored them: i) A key emphasis in current work is in understanding how the movement of ions in a magnetic field (the Lorentz effect) interacts with catalytic systems. We have demonstrated that an acceleration in rate of reduction of CO 2 to CO can be accomplished by applying an external magnetic field. This acceleration is largely due to the application of the Lorentz effect on mass transport at the catalyst’s surface. ii) We have also extensively explored the influence of electrostatics, as exhibited in self-assembling systems, by tribocharging. iii) Another key system involves surface tension effects; examples include interactions between heavy particles floating at a liquid-air interface, and interacting by changes in surface area; interactions of bubbles and bubble rafts, behaviors of bubble trains in microfluidic networks, and behaviors of microorganisms in constraining environments. iv) This work has intentionally de-emphasized biological systems; but it does include some work on protein-ligand interactions and interactions among microorganisms. v) We have also explored applications of some of these effects, these explorations include bubble rafts as diffraction gratings, exploration of the structures that can be obtained by tribocharging and uses of these structures in exploring nucleation and melting of crystals. vi) Although not a major focus of this work, several other topics have emerged and offer opportunities for future work. These include the behavior of bubble trains and bubble rafts in microfluidic systems. A particularly interesting example is the formation of bubble trains that repeat in the alteration of large and small bubbles according to rules we do not presently understand, but are uniquely large-period oscillating systems. These systems offer a new route into understanding the instabilities of the type represented by oscillations. vii) We have also begun exploratory projects on magnetic levitation (especially to determine molecular density), and information storage (in molecules). Magnetic Levitation: Self-assembling and biomimetic systems require both attraction and repulsion. We have used electrostatics (tribocharging), interfacial free-energies (surface tension and related forces) and others. Potential uses include reconfigurable diffraction gratings and liquid lenses; exploration of mechanisms in tribocharging; tunneling in EGaIn junctions; and bubble trains (especially in micro-fluidic systems). Examples of systems representing these topics is included in the following papers: Complexity: Disks rotating at a water-air interface; Benard-Marangoni effects; Vortex-Crystals from spinning magnetic disks (Marangoni effects); EGaIn Electrode to study quantum tunneling; Self-Assembly of electrostatically-charged metallic spheres (electrets); Dynamically reconfigurable lens; Using computational designs of ligands for enzymes; Electrostatic self-assembly by tribocharging; Monodisperse bubble trains in microchannel systems; Inverted dripping faucet; Flames; Printing of micro-organisms to regenerate the “ink” of printing device; Using micro-organisms to move loads (“microoxen”); Motion of bacterial swarms near surfaces; Making monodisperse particles in microfluidic systems; Coding/decoding of information stored in droplet trains in microfluidic networks; Magnetic levitation; and Information storage. i) Tribocharging. The change in focus of this work on electrets from the fundamentals of charging to applications of these materials in studying self-assembly using electrostatic interactions. ii) Bubbles in Microchannels. The realization that systems of bubbles in microchannels represented a major opportunity to study complexity in a very tractable system, and the development of a semi-quantitative theory of this subject. iii) Flames. The growth of “flames” remains an exploratory subject for the research, although their currently relatively little active work involving it ongoing. iv) Systems with Microorganisms. The removal of work in biological systems from this project. Based on work supported in this program, we now have a significant project on the development of microfluidic tools for studying C. elegans (a nematode), but this work was not appropriate for a program focused on complexity, and we developed separate support for it. (It is, however, an example of successful seeding of a new area by BES.) The work on electrets has gone through a period in which a part of the program was the subject of a MURI; the focus of this work was to develop materials that did not charge electrostatically on friction or contact. The MURI is now over, and the work on dynamic self-assembly (supported by BES) is the major focus. “Flames” has also enjoyed synergistic support, in terms of a project supported by DARPA on flame suppression (in the absence of extinguishing agents, using acoustic and electrostatic interactions). This work was helpful in understanding some of the basics of flames, but is entirely distinct from the BES focus in complexity. A growing interest is in the Lorentz effect. The Lorentz effect is the force exerted on charged particles (electrons, ions, charged molecules) when they move through a perpendicular magnetic field. The Lorentz effect is almost ubiquitous in modern technology: examples of applications include electric motors, dynamos, cathode ray tubes, many batteries, and most systems that control electrical currents with magnetic forces. We have begun to explore the Lorentz effect in electrochemical systems and heterogeneous catalytic systems involving charged organic species and inorganic ions. This work is still at an early stage, but initial studies that Lorentz effects can be large when ions move through magnetic fields, or magnetic fields move in the presence of ions.

36 MATERIALS SCIENCE↗

Simulating Observations of Southern Ocean Clouds and Implications for Climate

Southern Ocean (S. Ocean) clouds are important for climate prediction. Yet previous global climate models failed to accurately represent cloud phase distributions in this observation-sparse region. In this study, data from the Southern Ocean Clouds, Radiation, Aerosol, Transport Experimental Study (SOCRATES) experiment is compared to constrained simulations from a global climate model (the Community Atmosphere Model, CAM). Nudged versions of CAM are found to reproduce many of the features of detailed in situ observations, such as cloud location, cloud phase, and boundary layer structure. The simulation in CAM6 has improved its representation of S. Ocean clouds with adjustments to the ice nucleation and cloud microphysics schemes that permit more supercooled liquid. Comparisons between modeled and observed hydrometeor size distributions suggest that the modeled hydrometeor size distributions represent the dual peaked shape and form of observed distributions, which is remarkable given the scale difference between model and observations. Comparison to satellite observations of cloud physics is difficult due to model assumptions that do not match retrieval assumptions. Some biases in the model's representation of S. Ocean clouds and aerosols remain, but the detailed cloud physical parameterization provides a basis for process level improvement and direct comparisons to observations. This is crucial because cloud feedbacks and climate sensitivity are sensitive to the representation of S. Ocean clouds.

54 ENVIRONMENTAL SCIENCES↗

Large‐Eddy Simulations of a Convection Cloud Chamber: Sensitivity to Bin Microphysics and Advection

Abstract Bin microphysics schemes are useful tools for cloud simulations and are often considered to provide a benchmark for model intercomparison. However, they may experience issues with numerical diffusion, which are not well quantified, and the transport of hydrometeors depends on the choice of advection scheme, which can also change cloud simulation results. Here, an atmospheric large‐eddy simulation model is adapted to simulate a statistically steady‐state cloud in a convection cloud chamber under well‐constrained conditions. Two bin microphysics schemes, a spectral bin method and the method of moments, as well as several advection methods for the transport of the microphysical variables are employed for model intercomparison. Results show that different combinations of microphysics and advection schemes can lead to considerable differences in simulated cloud properties, such as cloud droplet number concentration. We find that simulations using the advection scheme that suffers more from numerical diffusion tends to have a smaller droplet number concentration and liquid water content, while simulation with the microphysics scheme that suffers more from numerical diffusion tends to have a broader size distribution and thus larger mean droplet sizes. Sensitivities of simulations to bin resolution, spatial resolution, and temporal resolution are also tested. We find that refining the microphysical bin resolution leads to a broader cloud droplet size distribution due to the advection of hydrometeors. Our results provide insight for using different advection and microphysics schemes in cloud chamber simulations, which might also help understand the uncertainties of the schemes used in atmospheric cloud simulations.

54 ENVIRONMENTAL SCIENCES↗

Estimating Drizzle Parameters by Aircraft Sampling

In-cloud supersaturation is calculated from aircraft derived measurements of the in-cloud vertical gradient of liquid water content, vertical velocity, the pt and 3 rd cloud droplet radius moments and a parameter related to the heat and mass transport during condensation and evaporation of cloud droplets. The aircraft data where taken during the VOCALS 2008 study in marine stratocumulus clouds off the coast of Chile. Approximately 16000 discrete samples, 2.5 meter in length, were used in the present analysis of in-cloud supersaturation and its variability, both of which are indicative of turbulent processes within the cloud and their significant impact on drizzle formation. Two additional drizzle parameters, the eddy persistence time and the variance of fluctuations in in-cloud droplet growth rate were also estimated from this data set. These results will help to constrain parameterizations of underlying turbulent microphysical processes of clouds and thereby advance the future development of warm cloud and precipitation models for climate simulation.

54 ENVIRONMENTAL SCIENCES↗

Experimental investigation of elemental and isotopic evaporation processes by laser heating in an aerodynamic levitation furnace

In this report we carried out evaporation experiments on a B-type calcium–aluminium-rich inclusion (CAI) melt in a gas-mixing aerodynamic levitation laser furnace, at 1873 K and an oxygen partial pressure of 10 -9.1 atm, for durations ranging from 60 to 600 s. Evaporation of SiO 2 and MgO follow the same trend as those observed in vacuum furnace experiments at the same temperature and starting composition, showing that their evaporation relative to one another from the melt is independent of pressure, oxygen fugacity, and hydrodynamical regime specific to the furnace. Isotopic ratios of Mg and Si in evaporation residues are used to derive fractionation factors of α 26/24 Mg vap-liq = 0.9906± 0.0004 and α 30/28 Si vap-lip = 0.9943±0.0003, which are both significantly closer to unity than those found for evaporation in a vacuum, which translates to less isotope fractionation. The residues are also less isotopically fractionated than expected for cases in which transport of the gas species away from the melt is diffusion-controlled at 1-atm. By analysing the flow regimes in our furnace, we find that advection by the levitating gas is the primary mode of mass transport away from the melt surface, as opposed to diffusion-limited transport in a vacuum or 1-atm tube furnace. A modified Hertz–Knudsen–Langmuir formulation accounts for this process, and shows that isotopic fractionation of both Si and Mg reflect a saturation factor (ratio of the pressure of the evaporating species to vapour saturation pressure) equal to 0.75. This is in perfect accord with recent measurements of Cu isotopic fractionation using a similar furnace. The fact that three elements (Mg, Si, Cu) with varying equilibrium vapour pressures, activity coefficients in the liquid, and diffusion coefficients in the gas have the same scaling behaviour to saturation pressure is a strong indication that the mechanism controlling evaporation is driven by the hydrodynamical regime imposed in the furnace. Therefore, this class of experiments can be used to constrain processes in which advection dominates over diffusion, such as (but not limited to) planetary ejecta, tektites, giant impacts, nebular condensation in a turbulent flow, or nuclear fallout material. Finally, the possibility to reach high temperatures (in excess of 3500 K) in this furnace allows it to be used to evaluate the activity coefficients of melt components in extreme conditions relevant to molten planetary interiors (i.e., magma oceans), with a specific focus on refractory elements.

58 GEOSCIENCES↗

Ion-Specific Effects on PuO 2 Nanoparticle Aggregation and Dissolution in Concentrated Electrolytes

Hydrolytic PuO 2 nanoparticles (NPs) are a dominant aqueous Pu-bearing phase in high ionic strength nuclear wastes, yet their reactivity in nonideal brines remains poorly constrained. We quantify how electrolyte identity and concentration control PuO 2 NP aggregation and ligand-assisted dissolution in acidic, high salinity solutions (NaCl, NaNO 3 , NaClO 4 , Na 2 SO 4 , Na 2 C 2 O 4 up to 5 M). A multitechnique workflow combining liquid scintillation counting (operationally defined aqueous [Pu]), scattering/electrokinetic measurements (aggregate size and zeta potential), and spectroscopy (UV–vis, XPS, Raman) resolves electrolyte-dependent partitioning between colloidal and molecular Pu species. Weakly coordinating anions (ClO 4 – , Cl – , NO 3 – ) largely preserve the (aggregated) nanoparticulate fraction but generate distinct dissolved species at high concentration, i.e., Pu(IV)–nitrato complexes in NaNO 3 and Pu(VI)–chloro complexes in NaCl. In contrast, stronger ligands substantially perturb PuO 2 NP stability: sulfate promotes partial dissolution to Pu(IV)–sulfate complexes at low concentration but reduces aqueous [Pu] at higher sulfate levels via secondary Pu(IV) sulfate formation, whereas oxalate drives strong dissolution to aqueous Pu–oxalate complexes. Aged NPs show similar trends with reduced aqueous fractions and more dominant aggregation mechanisms. In conclusion, these spectroscopically constrained speciation data provide a foundation for incorporating PuO 2 NP reactivity into thermodynamic and reactive transport models for high salinity waste and brine environments.

Aggregation↗

Final report: Insights from ARM observations into aerosol processing and transport by extratropical cyclones and aerosol effects on cyclone clouds

This project advanced understanding of aerosol–cloud interactions in extratropical cyclones using observations from the Atmospheric Radiation Measurement (ARM) Eastern North Atlantic (ENA) observatory and ACE-ENA field campaigns, along with satellite datasets and numerical modeling. We have quantified the susceptibility of frontal clouds to aerosols, showing that this susceptibility is similar to that in non-frontal clouds despite substantial (factor 2) differences in droplet concentrations between these cloud types, and also significant differences in cloud albedo. A key finding was that Aitken-mode (here, 60-100nm diameter) aerosols play a disproportionately important role in droplet activation in frontal clouds, and concentrations of these particles are frequently strongly biased in climate models. Activation of aerosols depends strongly on updraft speeds, and via collaboration with Argonne National Laboratory we contributed to quantifying these better with the ARM radar wind profiler at the ENA site. Our studies in the North Atlantic have analogs in the Southern Ocean, and to draw these out we examined data from the MARCUS and SOCRATES field campaigns. We identified new particle formation within extratropical cyclones as a potentially important source of cloud condensation nuclei in these pristine marine environments. By combining ARM observations with perturbed parameter ensemble simulations, we demonstrated that surface observations can effectively constrain aerosol–cloud adjustments and reduce uncertainty in simulated cloud liquid water path responses by approximately 15%, yielding stronger constraints on historical aerosol cooling effects. The work further established precipitation processes as a dominant control on aerosol–cloud interactions and Earth system predictability.

Gordon, Hamish [Department of Chemical Engineering↗

A Novel Catalytic Membrane Reactor for DME Synthesis from Renewable Resources

Production of liquid fuels or chemicals from CO 2 (captured from the air or flue gases) and renewable hydrogen presents a new approach to producing clean fuels domestically. While significant progress has been made in the area of renewable electricity generation from solar and wind, a large gap remains with respect to the production of renewable liquid fuels/chemicals. Other processes for producing liquid fuels/chemicals from renewable electricity are constrained by thermodynamic limitations, making them prohibitively expensive and impractical. The team is overcoming these limitations and developing catalytic membrane reactor processes with high yields and low energy penalties. Supported by the Advanced Research Projects Agency-Energy (ARPA-E) of the US Department of Energy (DOE), GTI Energy and partners have been developing a technology for the production of renewable dimethyl ether (DME) from carbon dioxide (CO 2 ) and renewable hydrogen (H 2 ) using a novel catalytic membrane reactor and demonstration of this system at a scale of 1 kg/day. DME is a clean-burning, non-toxic fuel with a high cetane value (55-60), making it an excellent diesel alternative. DME can be stored as a liquid under moderate pressure, eliminating the need for the high-pressure containers used for CNG or cryogenics, as in the case of LNG. DME is also approved as a renewable fuel under the U.S. Environmental Protection Agency’s Renewable Fuels Standard (RFS), making it eligible for Renewable Identification Numbers (RINs) credits. By producing DME through the catalytic conversion of captured CO 2 and renewable H 2 , this process will produce renewable liquid transportation fuel and a means of large-scale utilization of captured CO 2 . In the DME synthesis process, CO 2 and H 2 are fed to a hollow fiber catalytic membrane reactor at 300-600 psig that contains a bi-functional catalyst that combines two reactions, methanol synthesis (CO 2 + 3H 2 → CH 3 OH + H 2 O) and methanol dehydration (2CH 3 OH → CH 3 OCH 3 + H 2 O), into a one-step process to produce DME. The bifunctional catalyst converts methanol to DME, enabling higher overall CO 2 conversion. A Cu/ZnO/ZrO 2 /Al 2 O 3 (CZZA) catalyst is used for methanol synthesis and is coupled with a zeolite catalyst H-ZSM-5 for dehydration. This one-step process intensifies a process that would otherwise require multiple reaction steps. However, combining these two reactions results in increased water production which inhibits catalytic activity. Here, the Na + -gated, water-transport membrane (Science, vol. 367, pp. 667, 2020), removes water in situ, shifting the thermodynamic equilibrium towards product formation while decreasing kinetic inhibition from water adsorption onto the catalyst surface. The Na + gated, water-transport nanochannel membrane showed H 2 O/CO 2 selectivity of 560 at 250 °C and 300 psig for H 2 O/CO 2 /CO/H 2 /MeOH gas mixtures. The selectivities of H 2 O/H 2 , H 2 O/CO, and H 2 O/MeOH were 190, 170, and 80, respectively. In a laboratory-scale membrane reactor, DME synthesis testing using this membrane, a DME production rate of 440 g DME /kg cat /h was achieved at 260 °C and 550 psig. Compared to the packed bed reactor, the CO 2 conversion and DME production rate in the membrane reactor were 80% and three times higher, respectively. A prototype test system (1 kg/day) was designed, constructed, and tested. A DME production rate of 1.31 kg/day and a DME productivity of 360 g/h/kg were achieved in the prototype membrane reactor. Good stability was demonstrated during 150-h continuous operation and multiple startups/shutdowns tests.

10 SYNTHETIC FUELS↗

Particle phase-state variability in the North Atlantic free troposphere during summertime is determined by atmospheric transport patterns and sources

Abstract. Free tropospheric aerosol particles have important but poorly constrained climate effects due to transformations of their physicochemical properties during long-range transport. In this study, we investigate the chemical composition and provide an overview of the phase states of individual particles that have undergone long-range transport over the North Atlantic Ocean in June and July 2014, 2015, and 2017 to the Observatory of Mount Pico (OMP) in the Azores. The OMP is an ideal site for studying long-range-transported free tropospheric particles because local emissions have a negligible influence and contributions from the boundary layer are rare. We used the FLEXible PARTicle Lagrangian particle dispersion model (FLEXPART) to determine the origins and transport trajectories of sampled air masses and found that most of them originated from North America and recirculated over the North Atlantic Ocean. The FLEXPART analysis showed that the sampled air masses were highly aged (average plume age >10 d). Size-resolved chemical compositions of individual particles were probed using computer-controlled scanning electron microscopy with an energy-dispersive X-ray spectrometer (CCSEM-EDX) and scanning transmission X-ray microscopy with near-edge X-ray absorption fine structure spectroscopy (STXM-NEXAFS). CCSEM-EDX results showed that the most abundant particle types were carbonaceous (∼ 29.9 % to 82.0 %), sea salt (∼ 0.3 % to 31.6 %), and sea salt with sulfate (∼ 2.4 % to 31.5 %). We used a tilted stage interfaced within an environmental scanning electron microscope (ESEM) to determine the phase states of individual submicron particles. We found that most particles (∼ 47 % to 99 %) were in the liquid state at the time of collection due to inorganic inclusions. Moreover, we also observed substantial fractions of solid and semisolid particles (∼ 0 % to 30 % and ∼ 1 % to 42 %, respectively) during different transport patterns and events, reflecting the particles' phase-state variability for different atmospheric transport events and sources. Combining phase state measurements with FLEXPART CO tracer analysis, we found that wildfire-influenced plumes can result in particles with a wide range of viscosities after long-range transport in the free troposphere. We also used temperature and RH values extracted from the Global Forecast System (GFS) along the FLEXPART-simulated path to predict the phase state of the particles during transport and found that neglecting internal mixing with inorganics would lead to an overestimation of the viscosity of free tropospheric particles. Our findings warrant future investigation aiming at the quantitative assessment of the influence of internal mixing on the phase states of the individual particles. This study also provides insights into the chemical composition and phase state of free tropospheric particles, which can help models to reduce uncertainties about the effects of ambient aerosol particles on climate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Biomass-burning smoke's properties and its interactions with marine stratocumulus clouds in WRF-CAM5 and southeastern Atlantic field campaigns

Abstract. A large part of the uncertainty in climate projections comes from uncertain aerosol properties and aerosol–cloud interactions as well as the difficulty in remotely sensing them. The southeastern Atlantic functions as a natural laboratory to study biomass-burning smoke and to constrain this uncertainty. We address these gaps by comparing the Weather Research and Forecasting with Chemistry Community Atmosphere Model (WRF-CAM5) to the multi-campaign observations ORACLES (ObseRvations of Aerosols above CLouds and their intEractionS), CLARIFY (CLoud–Aerosol–Radiation Interaction and Forcing), and LASIC (Layered Atlantic Smoke Interactions with Clouds) in the southeastern Atlantic in August 2017 to evaluate a large range of the model's aerosol chemical properties, size distributions, processes, and transport, as well as aerosol–cloud interactions. Overall, while WRF-CAM5 is able to represent smoke properties and transport, some key discrepancies highlight the need for further analysis. Observations of smoke composition show an overall decrease in aerosol mean diameter as smoke ages over 4–12 d, while the model lacks this trend. A decrease in the mass ratio of organic aerosol (OA) to black carbon (BC), OA:BC, and the OA mass to carbon monoxide (CO) mixing ratio, OA:CO, suggests that the model is missing processes that selectively remove OA from the particle phase, such as photolysis and heterogeneous aerosol chemistry. A large (factor of ∼2.5) enhancement in sulfate from the free troposphere (FT) to the boundary layer (BL) in observations is not present in the model, pointing to the importance of properly representing secondary sulfate aerosol formation from marine dimethyl sulfide and gaseous SO2 smoke emissions. The model shows a persistent overprediction of aerosols in the marine boundary layer (MBL), especially for clean conditions, which multiple pieces of evidence link to weaker aerosol removal in the modeled MBL than reality. This evidence includes several model features, such as not representing observed shifts towards smaller aerosol diameters, inaccurate concentration ratios of carbon monoxide and black carbon, underprediction of heavy rain events, and little evidence of persistent biases in modeled entrainment. The average below-cloud aerosol activation fraction (NCLD/NAER) remains relatively constant in WRF-CAM5 between field campaigns (∼0.65), while it decreases substantially in observations from ORACLES (∼0.78) to CLARIFY (∼0.5), which could be due to the model misrepresentation of clean aerosol conditions. WRF-CAM5 also overshoots an observed upper limit on liquid cloud droplet concentration around NCLD= 400–500 cm−3 and overpredicts the spread in NCLD. This could be related to the model often drastically overestimating the strength of boundary layer vertical turbulence by up to a factor of 10. We expect these results to motivate similar evaluations of other modeling systems and promote model development to reduce critical uncertainties in climate simulations.

54 ENVIRONMENTAL SCIENCES↗