[PHYS-17]Development and implementation of OSV-MP2 theory in many-body expansion for structural and dynamical properties of large molecules

OSV approximation has been proved to bring significant improvement in scaling performance and memory usage for post Hartree-Fock methods. To bring multiprocessing to the OSV-MP2 computations, we developed a many body partitioning scheme which can divide a molecule system into one-body clusters having one occupied orbital and corresponding OSVs. Due to the small size of one-body clusters, two- and three body correlations are considered with a proper screening process. The current poster demonstrates the algorithm and implementation of MBE(3)-OSV-MP2. and scaling evaluations are carried out with geometry optimization and molecular dynamics simulation.

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[PHYS-16]Modelling the diffusion and degradation of superoxide in the electrolyte of aprotic Na-O2 batteries

Previously we have developed a model to study the degradation of NaO2(sol.) in aprotic Na-O2 batteries. However, we did not consider the spatial distribution of NaO2. Here, a new model is developed that involves the diffusion of NaO2(sol.) along axial direction, which is closer to actual experimental condition. This work helps understand the behavior of NaO2(sol.) and provides guidance for designing better Na-O2 batteries.

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[PHYS-15]High rate capability of BiOCl electrode for aqueous batteries

BiOCl on carbon cloth was synthesized by solution combustion method by impregnating the precursor solution into carbon cloth. Different oxygen acceptors are responsible for BiOCl reduction in neutral and acidic media as shown in equations (1) and (2), while the kinetics of (2) was proved to be much better. Here we propose that presence of hydrated Al3+ increases the availability of proton favorable for BiOCl reduction as well as the overall redox reaction.

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[PHYS-14]Visible-light-driven alloy nanomotor by composition programming

In this study, an inorganic core-shell nanomotor with high-quality epitaxial junction is demonstrated with continuous tunability in the visible spectrum due to composition variation. The spectrum response of the nanomotor migration matched with single nanowire solar cell experiment and optical measurement data. Also, the speed of the nanomotor migration also showed correlation with the spectrum.

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[PHYS-11]Solution combustion synthesized porous CexZr(1-x)O2 supported PtRu for catalytic propane oxidation

PtRu/CexZr(1-x)O2 has been synthesized via a two-step approach: (i) solution combustion method by utilizing Ce and Zr precursors combined with fuel to produce porous CexZr(1-x)O2, followed by (ii) impregnation of PtRu by addition of PtRu precursors and subsequent reduction. The resulting PtRu/CexZr(1-x)O2 catalyst demonstrated superior catalytic performance towards propane oxidation, achieving 95 % propane conversion at ~290 °C and full conversion at ~ 310 °C. Total propane oxidation was achieved and the reaction was 100 % selective to CO2 formation. The catalyst shows excellent cyclability as demonstrated by consistent catalytic performance over the multiple cycles tested.

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[PHYS-10]Accurate determination of the Franck-Condon factors

A numerically exact computational scheme is developed to compute the Franck-Condon (FC) factor and the Herzberg-Teller (HT) contribution to the kinetics of non-radiative process. By comparing the local coupled cluster (LCC2) and density functional theory (DFT) results, it should be noted that the impact on FC factors originating from the quality of the normal coordinates can be significant. Using the parallel mode approximation, the one-dimensional potential energy curves of all relevant vibrational modes are computed to account for the full anharmonic effect. We treat the theoretically challenging systems with strongly coupled molecular vibrations in a novel and efficient way.

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