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        Prediction of the self-diffusion coefficients in aqueous KCl solution using molecular dynamics: A comparative study of two force fields

        Mohammad Amin Esmaeilbeig,Salman Movahedirad 한국화학공학회 2017 Korean Journal of Chemical Engineering Vol.34 No.4

        Molecular dynamic simulation was used to calculate the self-diffusion coefficients of ions in aqueous KCl solution. The simulations were performed for enough time (12 ns) in the form of all-atom to determine the accurate values of the self-diffusion coefficients. The values of the self-diffusion coefficients were calculated by Einstein equation. Two different force fields of Dang and Deublein were employed in the simulations, and we found that at low ion concentration (equal or less than 3mol/(kg of H2O)), the Dang force field is more accurate for prediction of the selfdiffusion coefficient of K+ ions and Deublein force field is more accurate for Cl− ions. An Arrhenius type equation was used to model the temperature dependence of the self-diffusion coefficients and the diffusion activation energies at different ion concentrations were reported.

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        Some general aspects of a gas-solid fluidized bed using digital image analysis

        Mahdi Salehi-Asl,Saeed Azhgan,Salman Movahedirad 한국화학공학회 2018 Korean Journal of Chemical Engineering Vol.35 No.2

        Digital image analysis (DIA) was used to achieve some information related to aspect ratio of the bubbles, bed expansion fluctuations and the emulsion area at different gas velocities and different bed heights. All experiments were done in a pseudo-2D gas-solid fluidized bed. Variations of the bubble fraction at different gas velocities and different bed heights were investigated. It was found that when the excess gas velocity increases, the dimensionless bed height increases linearly with slope of about 0.4 for LLDPE particles. To validate the analysis, the bubble diameter achieved by DIA results in this work was compared with the bubble diameter correlation presented by Shen et al. Bubble aspect ratio in different heights of the bed was extracted through image analysis, and it was observed that the bubble aspect ratio first increases with the bed height and near the freeboard becomes flattened. Results of the experiments show that the emulsion phase becomes more expanded at higher excess gas velocities. As demonstrated by the analysis results, by increasing the bed height, bubble fraction parameter is decreased.

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