[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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[PHYS-09]Casein-stabilized emulsions: effect of crosslinking density

Sodium caseinate (SC) particles of different crosslinking density are synthesized and used as emulsifiers. It turns out crosslinking SC decreased its interfacial ability, forming emulsions with larger droplets. When combined with oleophilic surfactants, SC can be used to stabilize double emulsions (DEs). SC with a higher crosslinking density tends to form DEs of better storage stability in terms of the preservation of double droplets.

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[PHYS-08]Parametrization of flexible polarizable water model using genetic algorithm

Electronic polarizability is crucial for simulating interfacial systems in presence of ions. One of the most popular polarizable water model, based on Drude oscillators, is SWM4-NDP.1 However, being a rigid water model, it cannot be directly used to calculate vibration spectra or participate in reactions. In this work, we use a genetic algorithm to optimize polarizable flexible water models with Drude oscillators. Our current best water model has good accurate thermodynamic and transport properties such as the dielectric constant, solvation free energy of water, and self-diffusion constant.

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[PHYS-07]Ion transport in microporous anion exchange membranes

Anion exchange membrane (AEM) fuel cell is a leading candidate to replace the aging alkaline fuel cell technology and a much cheaper alternative to proton exchange membrane fuel cell because of the possible utilization of nonnoble catalysts. A major challenge of using AEMs is the trade-off between conductivity and chemical/mechanical stability.1 Using diblock copolymers that combine the properties of different polymer blocks is a promising solution. In our research, we investigate crosslinked diblock copolymers with incorporating polymer of intrinsic microporosity by molecular dynamics simulation to understand the mechanism(s) of charge transport in these membranes.

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[PHYS-06]Hindered diffusion near fluid-solid interfaces

We carried out molecular dynamics (MD) simulations to calculate the hindered diffusion constants of particle as a function of distance from the wall and then we compared our results with the classical hydrodynamics calculations by Brenner and Faxen. We showed that the diffusion constants in the perpendicular direction calculated in MD is roughly consistent with the hydrodynamic results by Brenner. However, the discrepancy grows as the particle gets very close to the wall where molecular details matter. We found that there is an underlying difference in the interaction range of wall interaction with the particle predicted by MD and hydrodynamics.

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[PHYS-05]Minimized surface deficiency on wide-bandgap perovskite for efficient indoor photovoltaics

Indoor photovoltaic (IPVs), which are capable of converting low-intensity indoor light (fluorescent lamps, white LED) into electrical power, have become a promising alternative to effectively power the wireless sensors in the future of IoT (Internet of Things) ecosystem. A simple strategy by applying phenethylammonium chloride (PEACl) to reduce the energy loss and suppress the phase segregation of wide-bandgap PVSCs is developed, leading to a merit power conversion efficiency (PCE) of 18.3% under 1 sun illumination, and a PCE of 35.6% under a white light-emitting diode (LED) with an illumination of 1000 lux. Impressively, the device delivers a minimum energy loss of 670 meV, which is among the smallest value reported for perovskite-based indoor photovoltaics. Our results provide the insights in defect passivation for enhancing the performance of wide bandgap PVSCs and exploring their possible applications for future IoT ecosystem.perovskite film are improved, leading to the enhancement of PCE to 12.40% with excellent stability, which is among the highest reported efficiencies.

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[PHYS-03]Low-temperature processed carbon electrode based inorganic perovskite solar cells with enhanced photovoltaic performance and stability

This work provides a facile composition engineering method to improve the performance and stability of carbon-based all-inorganic perovskite solar cells. By simply bromide incorporation, the morphology and crystallinity of perovskite film are improved, leading to the enhancement of PCE to 12.40% with excellent stability, which is among the highest reported efficiencies.

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