Articles written in Journal of Chemical Sciences

    • Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture

      Satyanarayana Bonakala Sundaram Balasubramanian

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      Modelling the adsorption of small molecule gases such as N2 , CH4 and CO2 in porous solids can provide valuable insights for the development of next generation materials. Employing a grand canonical Monte Carlo simulation code developed in our group, the adsorption isotherms of CH4 and CO2 in many metal organic frameworks have been calculated and compared with experimental results. The isotherms computed within a force field approach are able to well reproduce the experimental data. Key functional groups in the solids which interact with gas molecules and the nature of their interactions have been identified. The most favorable interaction sites for CH4 and CO2 in the framework solids are located in the linkers which are directed towards the pores. The structure of a perfluorinated conjugated microporous polymer has been modelled and it is predicted to take up 10% more CO2 than its hydrogenated counterpart. In addition, the vibrational, orientational and diffusive properties of CO2 adsorbed in the solids have been examined using molecular dynamics simulations. Intermolecular modes of such adsorbed species exhibit a blue shift with increasing gas pressure.

    • Molecular Dynamics Investigation of Efficient SO₂ Absorption by Anion-Functionalized Ionic Liquids


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      Ionic liquids are appropriate candidates for the absorption of acid gases such as SO₂. Six anion functionalized ionic liquids with different basicities have been studied for SO₂ absorption capacity by employing quantum chemical calculations and molecular dynamics (MD) simulations. Gas phase quantum calculations unveil that the high uptake of SO₂ in these ionic liquids originates from the basicity of the anions and the consequent enhanced anion-SO₂ interactions. MD simulations of SO₂–IL mixtures reveal the crucial role of both cations and anions in SO₂ dissolution. Multiple-site interactions of SO₂ with the anions have been identified. The calculated solvation free energy substantiates these observations. The order of computed Henry’s law constant values with change in the anion is in fair agreement with experimentally determined SO₂ solubility order.

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