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At least 1,117 records · Page 62

Numerical Investigation of Enhanced Dehumidification Processes By Using Dielectrophoresis Principles in Moist Airflows

Dispersed particle-laden flows are encountered in many building and industrial applications, such as flow in a fluidized bed, hydrocarbon transportation in pipelines, and the fouling of air-cooled heat exchangers (Kuruneru et al., 2016; Ray et al., 2019; Wang et al., 2019). Computational fluid dynamic (CFD) models have been developed in recent years to depict particle-fluid and particle-particle interactions in laminar or turbulent flows with increasing accuracy and stability. One particular particle-laden system of interest for moisture control is electrically-enhanced condensation in air and water droplet flows. Electrically-enhanced condensation consists of the use of highly charged water droplets injected in the moist air. The droplets become electric seeds that attract polar water vapor molecules to their surfaces and promote condensation. The nucleation and growth of the charged droplets deplete the vapor phase near a droplet, which is compensated for by the dielectrophoresis flow and diffusion. Dielectrophoresis flow involves surrounding vapor at a distance of about 10 to 100 nm for droplets charged by an electrospray compared to ~2 nm for a single electron charge in a droplet. As the vapor molecules collapse on the surface of the droplets, their initial electrical charge decreases with time due to the neutralization of the ions. While the physics of this phenomena is well known, engineering models for predicting the condensation rates are not available. This work computationally investigates dehumidification of moist airflow in a converging rectangular duct. The objective is to develop an engineering model that predicts water vapor condensation by employing dielectrophoresis principles. We construct a Computational Fluid Dynamics (CFD) model of the duct with electrically-enhanced condensation. The model is implemented in the open-source software OpenFOAM. We utilize the Multi-Phase Particle-In-Cell (MP-PIC) method coupled with a Population Balance Equation (PBE) approach to simulate the particle-laden system. This methodology is an Eulerian-Lagrangian approach used to simulate the droplets' behavior in the humid air. The MP-PIC approach (Andrews and O'Rourke, 1996) mitigates the computational cost by parceling several fundamental particles with similar properties (such as types, sizes, and temperature) into one computational particle. Thus, the billions of particles can be substituted by millions of computational particles without significant loss of information. The PBE was considered with the Lagrangian frame to combine the particle distribution function used in MP-PIC (Kim et al., 2020). This approach preserves mass and energy conservation between the phases in the Eulerian and Lagrangian structures. The PBE in this procedure was directly linked to the discrete parcels, making the simulation of the particle distribution computationally efficient and robust. The MP-PIC-PBE approach used in the present work was applied to the dehumidification of air. Water droplets were injected in the air stream and forced to grow according to experimentally derived correlation. The experiments were conducted on a converging duct with the same geometry and boundary conditions used to build the CFD model. This approach enabled us to approximate the effect of dielectrophoresis phenomena on the droplet and air interface. This presentation will discuss the details of the new CFD model built for the duct, the implementation of the model in OpenFOAM CFD programming language, and the experimental validation of the newly developed model. The results revealed a moderate yet measurable increase in droplet diameter due to water vapor condensation at the vapor-liquid interface of the electrically charged droplets' surface. The seed water droplet particles grew in size by capturing the water vapor in the surrounding air. The OpenFOAM model predicted reductions of humidity in the air from 5 to 10 percent.

Yel Mahi, Maliha↗

The role of alkali metal exchange in zeolite-templated carbon synthesis

Despite great efforts to achieve ideal atomistic packing of carbon in the pore networks of even the largest pore zeolites, templating inaccuracies are ubiquitous in all presently synthesized zeolite-templated carbon (ZTC) materials. Idealized models suggest that the long-sought schwarzite-like structures could in principle be obtained by zeolite templating if the appropriate zeolite template were chosen (e.g., faujasite for D surface schwarzites) and if perfect template fidelity (insertion of a pristine layer of pure carbon directly on the surface of the zeolite) could be achieved. A requirement to achieve such structures is increased carbon density within the zeolite. We report the investigation of a series of alkali metal cation-exchanged zeolites to determine how the periodic trends in the group 1 elements influence zeolite templating, with a specific focus on the metric of structural packing density (SPD) as resolved by ex situ thermogravimetry. In a survey based on controlled synthesis temperature, time, and flow conditions, an increasing SPD was observed with decreasing cation size, an effect that is consistent with the increasing strength of cation-π interactions. Furthermore, this effect could be promising for future work to increase the SPD of ZTCs for the synthesis of closed-tube, schwarzite-like carbonaceous solids.

03 NATURAL GAS↗

Self-Anchored Platinum-Decorated Antimony-Doped-Tin Oxide as a Durable Oxygen Reduction Electrocatalyst

The lifetime of commercial Proton Exchange Membrane Fuel Cells (PEMFCs) is circumscribed by the insufficient durability of commercial catalysts. The use of metal oxide supports in place of carbon significantly increases electrocatalyst durability. Herein, following density functional theory (DFT) predictions of improved Platinum (Pt) stability on antimony doped tin oxide (ATO) supports, we synthesized ATO whose morphology and crystal structure was engineered using a Pt anchoring technique. X-ray photoelectron spectroscopy (XPS) indicated that the Pt anchor sites aided in the reduction of Pt precursors to Pt on the ATO surface. X-ray absorption near-edge spectroscopy (XANES) revealed the existence of strong-metal-support interactions (SMSI) between Pt and ATO. The combination of SMSI and high control over Pt dispersion enabled the Pt/Pt-aerogel-ATO (Pt supported on aerogel ATO with Pt anchor sites) electrocatalyst to achieve 2x the area specific activity of Pt/C in ex-situ testing. In a H 2 /air PEMFC Pt/Pt-aerogel-ATO cathodes enabled 20% higher peak power density and <1/6 the loss of active surface area as compared to Pt/C. Notably, in a PEMFC under rigorous potential cycling, the Pt/Pt-aerogel-ATO retained its initial peak power density as opposed to a 58% loss for Pt/C. Further, cost models indicate that Pt/Pt-aerogel-ATO is 26% less expensive than Pt/C over its useful lifetime.

25 ENERGY STORAGE↗

A low-cost sulfate-based all iron redox flow battery

Redox flow batteries (RFBs) are promising choices for stationary electric energy storage. Nevertheless, commercialization is impeded by high-cost electrolyte and membrane materials. Here, we report a low-cost all-iron RFB that features inexpensive FeSO 4 electrolytes, microporous membrane along with a glass fiber separator. The addition of 0.1 м 1-ethyl-3-methylimidazolium chloride (EMIC) overcomes the low solubility of FeSO 4 in water which is raised to 2.2 м. DFT calculations demonstrate that EMI + can strengthen the interaction between sulfate anions and water molecules. This electrolyte composition also allows both anode and cathode reactions to operate without actively maintaining a pH gradient between them, thus eliminating the need for expensive ion exchange membranes. The all-iron RFB demonstrates stable operation at a current density of 20 mA cm –2 for more than 800 cycles via a simple, periodic regeneration process. Furthermore, the system cost of FeSO 4 /EMIC RFBs is projected to be $ 50 per kWh due to its low-cost active materials and the inexpensive microporous membrane. Finally, this low-cost, high-concentration all-iron RFB is a promising stationary energy–storage system for storing renewable energy.

25 ENERGY STORAGE↗

Influence of neutrino-electron scattering and neutrino-pair annihilation on hypermassive neutron star

Here, we investigate the influence of inelastic neutrino microphysics in general-relativistic magnetohydrodynamics simulations of a hypermassive neutron star. In particular, we include species/energy groups coupled neutrino-matter interactions, such as inelastic neutrino-electron scattering and electron-positron annihilation kernels, into simulations up to 50 ms. Neutrino-electron inelastic scattering is known to have effective neutrino-matter energy exchange. We show that, with neutrino-electron inelastic scattering, simulations predict 75% higher disc mass with slightly different mass-averaged compositions, and 18% more ejected mass with similar distributions. The enhancement of the mass of the disc and the ejecta results in stronger baryon pollution, leading to less favorable jet launching environments. Furthermore, neutrino luminosities are about 50%, 40%, and 30% higher for electron neutrino, electron antineutrino, and heavy-lepton neutrinos. In contrast, we do not see any significant impacts due to electron-positron annihilation.

79 ASTRONOMY AND ASTROPHYSICS↗

Supramolecular Control of Redox-Mediated Interactions for Ion-Selective Electroseparations

This report summarizes efforts from the Su Group at the University of Illinois at Urbana-Champaign in researching and developing materials and processes for the recovery of rare earth elements and other metal elements that are critical to the United States economy and national security, under DOE Award No. DE-SC0021409. This report highlights efforts in the recovery of: • Transition metal elements (including arsenic, chromium, molybdenum, rhenium, vanadium): Redox-active metallopolymers are able to capture these elements in their oxyanion form. Direct control of target ion capture/release through electrochemical-mediated switching of metallocene binding sites reduces chemical input and lowers generation of waste in element recovery processes. We study the effects of metallopolymer structure on targeted ion binding through a combination of experimental screening of ion selectivity from multi-component mixtures, computational efforts which elucidate the charge-transfer origins of metallocene binding and provide insight on how binding site structure influences selectivity, and state-of-the-art neutron reflectivity of metallocene polymer films to understand the interplay of polymer-ion (charge-transfer), polymer-solvent (polymer hydrophilicity/hydrophobicity), and ion-solvent (ion hydration) interactions with spatial resolution of polymer films. • Rare earth elements (including yttrium, neodymium, europium, gadolinium, dysprosium, cerium): Here we employ redox-copolymers for recovery of rare earth elements by electrochemically regenerated ion-exchange. Rare earth elements require an alternative route to capture/release than directly with metallopolymers since rare earth elements typically exist in cationic form in water. To address this, copolymerization of traditional ion-exchange moieties with metallocene moieties allowed for capture of rare earth elements with the ion-exchange moieties and electrochemical-mediated release of rare earth elements through oxidation of metallocene moieties.

36 MATERIALS SCIENCE↗

Ecosystems and Networks Integrated with Genes and Molecular Assemblies (ENIGMA). Final report

The goal of the Stahl lab is to use a combination of isotopic, genomic, and activity-based analyses in the field, of selected field isolates, and defined synthetic communities to identify sources and sinks of different nitrogen species in the field, focusing on the FRC at the ORNL. The most general research objective is to characterize variants in the pathway for denitrification among field isolates and synthetic microbial assemblies as a foundation for predicting the biotic and abiotic controls of nitrogen and carbon transformations in the field. Specifically, we have focused on characterizing environmental controls of nitrous oxide emissions, an important greenhouse gas and ozone depleting molecule. Studies have mapped the flux of nitrous oxide and controlling genetic elements within the FRC subsurface, indicating the importance of different enzyme variants in nitrous oxide production and consumption in controlling surface emissions. We have developed methods to quantify and catalog the isotopic signatures imparted on nitrous oxide by different nitrous oxide reductase variants in isolated organisms and model synthetic communities. We have developed methods to quantify and catalog the nitrous oxide affinity of field relevant isolates and their biomass yield when respiring nitrous oxide on different carbon substrates. We continue to expand the collection of field-relevant microbial isolates within ENIGMA by focused enrichment and isolation from field material. These objectives have been facilitated by the development of new technologies, including: 1) the development of a multiplexed automated optical density measurement system for quantifying growth kinetics of microorganisms dependent on gaseous substrates in monoculture or gas exchange in synthetic communities and 2) the development of a microcalorimetric analysis format to quantify the impact of environmental stress on microbial maintenance energy. Since field relevant processes are mediated by assemblies of organisms interacting with each other and their local environment, we have also collaborated with other ENIGMA investigators on the assembly and characterization of synthetic communities. These studies have evaluated the role of organisms lacking a complete pathway for denitrification in the control of field processes, measuring process rates of assemblies of organisms that individually lack the full denitrification pathway but mediate the complete denitrification when growing together. These efforts have so far resulted in the publication of 18 peer reviewed papers ranging from ecological and physiological drivers of pathway optimization to field-scale process characterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High Pressure Infiltration/Expulsion of Aqueous NaCl in Planar Hydrophobic Nanopores

Pressure-driven permeation of water in a poorly wettable material results in a conversion of mechanical work into surface free energy representing a new form of energy storage, or absorption. When water is replaced by a concentrated electrolyte solution, the storage capacity of a nanoporous medium becomes comparable to high-end supercapacitors. The addition of salt can also reduce the hysteresis of the infiltration/expulsion cycle. Our molecular simulations provide a theoretical perspective into the mechanisms involved in the process, and underlying structures and interactions in compressed nanoconfined solutions. Specifically, we consider aqueous NaCl in planar confinements of widths of 1.0 nm and 1.64 nm and pressures of up to 3 kbar. Open ensemble Monte Carlo simulations utilizing fractional exchanges of molecules for efficient additions/removal of ions have been utilized in conjunction with pressure-dependent chemical potentials to model bulk phases under pressure. Confinements open to these pressurized bulk, aqueous electrolyte phases show reversibility at narrow pore sizes and irreversibility in wider ones, consistent with experiment, as well as strong hysteresis at both pore size. The addition of salt results in significant increases in the solid/liquid interfacial tension in narrower pores and associated infiltration and expulsion pressures. Furthermore, these changes are consistent with strong desalination effects at the lower pore size observed irrespective of external pressure and initial concentration.

25 ENERGY STORAGE↗

Impact of the Lattice on Magnetic Properties and Possible Spin Nematicity in the S = 1 Triangular Antiferromagnet NiGa 2 S 4

NiGa 2 S 4 is a triangular lattice S = 1 system with strong two dimensionality of the lattice, actively discussed as a candidate to host spin-nematic order brought about by strong quadrupole coupling. Using Raman scattering spectroscopy we identify a phonon of E g symmetry which can modulate magnetic exchange J 1 and produce quadrupole coupling. Additionally, our Raman scattering results demonstrate a loss of local inversion symmetry on cooling, which we associate with sulfur vacancies. This will lead to disordered Dzyaloshinskii-Moriya interactions, which can prevent long-range magnetic order. Using magnetic Raman scattering response we identify 160 K as a temperature of an upturn of magnetic correlations. Here, the temperature range below 160 K, but above 50 K where antiferromagnetic correlations start to increase, is a candidate for spin-nematic regime.

36 MATERIALS SCIENCE↗

Improving Economics of Generation 3 CSP System Components Through Fabrication and Application of High Temperature Nickel-Based Alloys

To improve the efficiency and lower the cost of Concentrating Solar Power (CSP) plants, new Generation 3 ‘Gen 3’ CSP concepts using novel salts, solids, or gas heattransfer media envisaged to integrated with a supercritical CO 2 (sCO 2 ) power block at temperatures >715ºC are being investigated. Regardless of the specific pathway, critical components including receivers, piping, and heat-exchangers (HXs) will require the use of heat-resistant nickel-based alloys. Furthermore, the use of age-hardenable alloys, such as INCONEL® alloy 740H® (alloy 740H) may be needed to reduce capital cost. The unique challenges presented by CSP plants to material manufacture, such as small diameter thin-walled tubing in receivers, large diameter thin wall piping, and thin sheet and tubes for HXs can add to the cost to produce such alloys when compared to traditional wrought and cast processing. The goal of this project was to facilitate a reduction of plant cost by developing alternate manufacturing routes and quantifying the performance and economic benefits for alloy 740H in comparison to other candidate nickel-based alloys through fabrication trials, high-temperature mechanical property studies, and interactions with technology developers and codes and standards.

14 SOLAR ENERGY↗

Measurement of the pion charge exchange differential cross section on Argon with the ProtoDUNE-SP detector

The Deep Underground Neutrino Experiment (DUNE) utilizes Liquid Argon Time Projection Chamber (LArTPC) technology in its pursuit of uncovering the origins of matter. As a crucial prototype for the DUNE far detector (FD) module, ProtoDUNE-SP at CERN Neutrino Platform Facility employs a hadron test beam with a momentum range of 0.3 to 7 GeV/c to study the detector response to particles that could be produced in the neutrino interactions at the DUNE FD. Furthermore, ProtoDUNE-SP is dedicated to testing event reconstruction and performing detector calibration under controlled conditions. Neutral pion reconstruction performance is an important benchmark of the calorimetric and tracking capability of LArTPC, and understanding neutral pion in LArTPC is crucial to characterize backgrounds to oscillation measurements and rare searches. To improve neutral pion reconstruction in LArTPC, a kinematic fitting algorithm is developed, achieving a 12% resolution in neutral pion energy in ProtoDUNE-SP. This enhancement enables the first measurements of the pion-argon charge exchange differential cross-section. By comparing these results with the current model, valuable constraints can be made to improve generator simulations in the future DUNE experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Impact of hydrophobic pendant phenyl groups on transport and co-transport of methanol and acetate in PEGDA-SPMAK cation exchange membranes

CO 2 reduction cells are innovative devices that reduce CO 2 into valuable chemicals (i.e. methanol (MeOH) and acetate (OAc – )) on the cathode. A major challenge with such devices is to develop ion exchange membranes that allow ion-selective transport (i.e., protons for cation exchange membranes, CEM) and suppress the crossover of CO 2 reduction products. To design such membranes, it is important to understand multi-solute transport behavior of these solutes. Previously, our group reported acetate diffusivities in co-transport with MeOH increase in sulfonated CEMs, where we speculated charge screening of the electrostatic interactions by co-diffusing MeOH has an impact. Here, crosslinked membranes fabricated by photopolymerization of poly(ethylene glycol) diacrylate (PEGDA), 3-sulfopropyl methacrylate potassium (SPMAK, SO 3 – -containing ionomer), and a phenyl-containing comonomer either phenoxyethyl acrylate (PEA) or poly(ethylene glycol) phenyl ether acrylate (PEGPEA)) are investigated. We observe OAc – diffusivities to both (1) PEGDA-SPMAK and (2) PEGDA-PEGPEA increase in co-diffusion with MeOH and those to (3) PEGDA-SPMAK/PEGPEA decrease. To rationalize this emergent co-transport behavior, we speculate (1) electrostatic interactions are interfered with by co-diffusing MeOH, (2) chain mobility (segmental dynamics) increases in the presence of MeOH and (3) for films with both hydrophobic (PEGPEA) and hydrophilic (SPMAK) comonomers chain mobility (segmental dynamics) decrease due to interactions between the comonomer sidechains depressing overall solute diffusivities. Finally, while further investigations are needed, this work contributes to improving our fundamental understanding of the relationships between polymer film chemistry, solute chemistry, and emergent cotransport behavior observed and described in this work (and others) towards enabling the design of improved membrane materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Conformational restriction shapes the inhibition of a multidrug efflux adaptor protein

Abstract Membrane efflux pumps play a major role in bacterial multidrug resistance. The tripartite multidrug efflux pump system from Escherichia coli , AcrAB-TolC, is a target for inhibition to lessen resistance development and restore antibiotic efficacy, with homologs in other ESKAPE pathogens. Here, we rationalize a mechanism of inhibition against the periplasmic adaptor protein, AcrA, using a combination of hydrogen/deuterium exchange mass spectrometry, cellular efflux assays, and molecular dynamics simulations. We define the structural dynamics of AcrA and find that an inhibitor can inflict long-range stabilisation across all four of its domains, whereas an interacting efflux substrate has minimal effect. Our results support a model where an inhibitor forms a molecular wedge within a cleft between the lipoyl and αβ barrel domains of AcrA, diminishing its conformational transmission of drug-evoked signals from AcrB to TolC. This work provides molecular insights into multidrug adaptor protein function which could be valuable for developing antimicrobial therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗

Bloch ferromagnetism of composite fermions

In 1929, Felix Bloch suggested that the paramagnetic Fermi sea of electrons should make a spontaneous transition to a fully magnetized state at very low densities, because the exchange energy gained by aligning the spins exceeds the enhancement in the kinetic energy. However, experimental realizations of this effect have been hard to implement. In this work, we report the observation of an abrupt, interaction-driven transition to full magnetization, highly reminiscent of Bloch ferromagnetism. Our platform utilizes the two-dimensional Fermi sea of composite fermions near half-filling of the lowest Landau level. We measure the Fermi wavevector—which directly provides the spin polarization—and observe a sudden transition from a partially spin-polarized to a fully spin-polarized ground state as we lower the density of the composite fermions. Our theoretical calculations that take Landau level mixing into account provide a semi-quantitative account of this phenomenon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Colloidal quantum dot based infrared detectors: extending to the mid-infrared and moving from the lab to the field

Quantum dots (QDs) that absorb in the mid-wave infrared (MWIR) regime (3–5 μm) have recently generated significant interest as possible detector materials for MWIR cameras, with promises to reduce materials and device fabrication costs and potentially increase device operating temperatures. However, these materials have been primarily explored in single pixel devices – not multi-pixel cameras – and their current performance lags behind that of commercially available MWIR cameras based on single crystalline materials. To realize the potential of QD MWIR photodetectors with imaging capabilities, improvements are needed in the quality of the MWIR-absorbing QD materials, ligands dictating inter-QD charge transport, ordering of QD films, device architectures, and scalability of these methods to larger areas. With three families of QDs being researched – lead-, silver-, and mercury-based chalcogenides – as well as a multitude of possible capping ligands and film deposition techniques, the experimental phase space for MWIR QDs is vast. Here, we provide a roadmap, considering the pros and cons of various film deposition and ligand exchange techniques, as well as reintroduce lessons learned over years of research on QD film formation. We also extracted and created a database of reported quantum dot photodetectors’ performance and fabrication methods and have developed an interactive data visualization dashboard for this database, which provides researchers in the field a quick snapshot of the existing state of the art. Finally, we outline figures of merit and information that should be presented in papers moving forward which would help to clarify the reported results, as well as offer ideas for future steps. We provide a database visualization of the QD photodetector literature at https://public.tableau.com/app/profile/tom.nakotte/viz/IRQDphotodetectors_16384709473480/Dashboard1#1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Three-dimensional cross-field flows at the plasma-material interface in an oblique magnetic field

This article describes experimental evidence that the magnetic presheath is a fully three-dimensional structure modified by ion–neutral collisions. Velocity distributions of both ions and neutrals, obtained via laser-induced fluorescence, show that cross field ion drifts do not result from entrainment of ions in a flowing neutral background. Ion flows parallel to E x B arise and accelerate to as much as 0.2c s within several ion gyroradii of the boundary surface, where c s is the sound speed. Within measurement resolution, the onset of the E x B aligned flow occurs at the same distance to the surface that ions begin to deflect from travel along magnetic field lines. Collisional fluid and particle-in-cell simulations of the boundary region are compared to the experimental measurements. We find that, in contrast to the classical collisionless Chodura model, collisional effects between the ions and the non-flowing neutral population are essential to quantitatively predict the observed ion drift velocities. No momentum coupling between ions and neutrals, separable from noise and other effects, is observed in either signal. Here, we discuss several explanations and implications of this observation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Large- N c analysis of two-nucleon neutrinoless double-β decay and charge-independence-breaking contact terms

The interpretation of experiments that search for neutrinoless double- β decay relies on input from nuclear theory. Cirigliano et al. [Phys. Rev. Lett. 120, 202001 (2018)] recently showed that, for the light Majorana exchange formalism, effective field theory calculations require a nn → ppe - e - contact term at leading order. They estimated the size of this contribution by relating it to measured charge-independence-breaking (CIB) nucleon-nucleon interactions and making an assumption about the relative sizes of CIB operators. We show that the assumptions underlying this approximation are justified in the limit of the number of colors, N c , being large. Finally, we also obtain a large-N c hierarchy among CIB nucleon-nucleon interactions that is in agreement with phenomenological results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗