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Title: Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture
Authors: Bonakala, Satyanarayana
Balasubramanian, Sundaram
Keywords: Chemistry
Monte Carlo simulations
metal organic frameworks
Grand Canonical Monte Carlo
adsorption isotherm
Metal-Organic Frameworks
Monte-Carlo Simulations
Carbon-Dioxide Adsorption
Molecular-Dynamics Simulations
Conjugated Microporous Polymer
Structural Transitions
Hydrogen Adsorption
Gcmc Simulation
Issue Date: 2015
Publisher: Indian Academy of Sciences
Citation: Journal of Chemical Sciences
Bonakala, S.; Balasubramanian, S., Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture. Journal of Chemical Sciences 2015, 127 (10), 1687-1699.
Abstract: Modelling the adsorption of small molecule gases such as N-2, 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.
Description: Restricted access
ISSN: 0974-3626
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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