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At least 325 records · Page 18

Ionic Liquid-Enhanced Solid State Electrolyte Interface (SEI) for Lithium Sulfur Batteries

Li-S battery is a complicated system with many challenges existing before its final market penetration. While most of the reported work for Li-S batteries is focused on the cathode design, we demonstrate in this work that the anode consumption accelerated by corrosive polysulfide solution also critically determines the Li-S cell performance. To validate this hypothesis, ionic liquid (IL) N-methyl-N-butylpyrrolidinium bis(trifluoromethylsulfonyl)imide (Py14TFSI) has been employed to modify the properties of SEI layer formed on Li metal surface in Li-S batteries. It is found that the IL-enhanced passivation film on the lithium anode surface exhibits much different morphology and chemical compositions, effectively protecting lithium metal from continuous attack by soluble polysulfides. Therefore, both cell impedance and the irreversible consumption of polysulfides on lithium metal are reduced. As a result, the Coulombic efficiency and the cycling stability of Li-S batteries have been greatly improved. After 120 cycles, Li-S battery cycled in the electrolyte containing IL demonstrates a high capacity retention of 94.3% at 0.1 C rate. These results unveil another important failure mechanism for Li-S batteries and shin the light on the new approaches to improve Li-S battery performances.

electrolyte↗

Enhancing selectivity of cation exchange with anion receptors

Here, we introduce a new supramolecular strategy where an anion receptor modifies the selectivity ligands for cations. This is demonstrated by combining the classic anion receptor calix[4]pyrrole (C4P) and a phenolic ligand, which leads to remarkable enhancement in selectivity for Cs + over Na + . Crystal structures and molecular simulations confirmed the persistent formation of ion-pair C4P–Cs + –phenolate complexes, while the smaller Na + ion cannot efficiently interact.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Rate enhancement by Cu in NixCu1-x/ZrO2 bimetallic catalysts for hydrodeoxygenation of stearic acid

Hydrodeoxygenation of stearic acid on Ni/ZrO2 to n-heptadecane occurs via the reduction of stearic acid to octadecanal, followed by decarbonylation of the aldehyde to n-heptadecane. Stearic acid binds stronger than 1-octadecanal on Ni, causing decarbonylation to start only once stearic acid is almost fully converted. The rate of reduction of stearic acid to octadecanal is enhanced by addition of Cu either in the form of Cu/ZrO2 or in the form of a ZrO2 supported NixCu1-x nano-alloy. Cu has not only a higher activity for the reduction of stearic acid, it also increases the activity of Ni for decarbonylation of 1-octadecanal by increasing the electron density of Ni in the bimetal catalyst. The combination of these two effects causes the high activity of Ni-Cu bimetallic catalysts.

Denk, Christoph↗

Enhancing the detector for advanced neutron capture experiments

The Detector for Advanced Neutron Capture Experiments (DANCE) has been used for extensive studies of neutron capture, gamma decay, photon strength functions, and prompt and delayed fission-gamma emission. Despite these successes, the potential measurements have been limited by the data acquisition hardware. We report on a major upgrade of the DANCE data acquisition that simultaneously enables strait-forward coupling to auxiliary detectors, including high-resolution high-purity germanium detectors and neutron tagging array. The upgrade will enhance the time domain accessible for time-of-flight neutron measurements as well as improve the resolution in the DANCE barium fluoride crystals for photons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Direct imaging of enhanced current collection on grain boundaries of Cu(In,Ga)Se{sub 2} solar cells

We report on direct imaging of current collection by performing conductive atomic force microscopy (C-AFM) measurement on a complete Cu(In,Ga)Se{sub 2} solar cell. The localized current was imaged by milling away the top conductive layer of the device by repeated C-AFM scans. The result exhibits enhanced photocurrent collection on grain boundaries (GBs) of CIGS films, consistent with the argument for electric-field-assisted carrier collection on the GBs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Enhancing metal-insulator-insulator-metal tunnel diodes via defect enhanced direct tunneling

Metal-insulator-insulator-metal tunnel diodes with dissimilar work function electrodes and nanolaminate Al{sub 2}O{sub 3}-Ta{sub 2}O{sub 5} bilayer tunnel barriers deposited by atomic layer deposition are investigated. This combination of high and low electron affinity insulators, each with different dominant conduction mechanisms (tunneling and Frenkel-Poole emission), results in improved low voltage asymmetry and non-linearity of current versus voltage behavior. These improvements are due to defect enhanced direct tunneling in which electrons transport across the Ta{sub 2}O{sub 5} via defect based conduction before tunneling directly through the Al{sub 2}O{sub 3}, effectively narrowing the tunnel barrier. Conduction through the device is dominated by tunneling, and operation is relatively insensitive to temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Non-degenerate two photon absorption enhancement for laser dyes by precise lock-in detection

This study demonstrates a measurement system for a non-degenerate two-photon absorption (NDTPA) spectrum. The NDTPA light sources are a white light super continuum beam (WLSC, 500 ∼ 720 nm) and a fundamental beam (798 nm) from a Ti:Sapphire laser. A reliable broadband NDTPA spectrum is acquired in a single-shot detection procedure using a 128-channel lock-in amplifier. The NDTPA spectra for several common laser dyes are measured. Two photon absorption cross section enhancements are found in the experiment and validated by theoretical calculation for all of the chromophores.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations

Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, the formation of ice XI is kinetically hindered, and experimentally it is obtained by doping with KOH. Doping creates ionic defects that promote the migration of protons and the associated change in proton configuration. In this article, we mimic the effect of doping with a bias potential that enhances the formation of ionic defects in molecular dynamics simulations. The recombination of the ions thus formed proceeds through fast migration of the hydroxide along hydrogen bond loops, providing a physical and expedite way to change the proton configuration. Here, a key ingredient of this approach is a machine learning potential trained with density functional theory data and capable of modelling molecular dissociation. We exemplify the usefulness of this idea by studying the order-disorder transition using an appropriate order parameter that distinguishes the proton environments in ice Ih and XI. We calculate the changes in free energy, enthalpy, and entropy associated with the transition. Our estimated entropy agrees with experiment within the error bars of the calculation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Coupling of CTF and RELAP5-3D Within an Enhanced Fidelity Nuclear Power Plant Simulator

A robust and accurate multiphysics engineering simulator is being developed to model the core behavior and system response of pressurized water reactors. This simulator relies on the NESTLE and CTF computer codes to model the neutronics and thermal hydraulics (TH), respectively, inside the core on a nodal scale and on the Reactor Excursion and Leak Analysis Program—Three Dimensional (RELAP5-3D) to model the entire nuclear steam supply system. The RELAP5-3D model includes highly detailed nodalization and multidimensional flow modeling throughout the vessel. Previously, pin-resolved data generated via the Virtual Environment for Reactor Analysis core simulator were used to improve the accuracy of the NESTLE core predictions. The engineering simulator being developed as part of this work uses the 3KEYMASTER platform to couple the enhanced NESTLE model to a nodal-fidelity CTF model to balance run time with accuracy; NESTLE provides node-dependent powers to CTF, and CTF provides node-dependent coolant densities and fuel temperatures to NESTLE.An overlapping domain approach is used for the core TH in which RELAP5-3D provides core boundary conditions based on the system response and CTF provides a node-dependent coolant heating rate to the RELAP5-3D core solution. In the preliminary TH demonstration discussed in this paper, CTF and RELAP5-3D provided similar steady-state core predictions, indicating the hydraulic compatibility between the codes, as well as reasonable and expected behavior under hypothetical transient conditions. This provides an initial step in ongoing efforts toward a robust, multiscale TH/neutronics engineering simulator capability.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗