title: High-pressure adsorption capacity and structure of CO2 in carbon slit pores: theory and simulation.
abstract: We present new simulation results for the packing of single-center and three-center models of carbon dioxide at high pressure in carbon slit pores. The former shows a series of packing transitions that are well described by our density functional theory model developed earlier. In contrast, these transitions are absent for the three-center model. Analysis of the simulation results shows that alternations of flat-lying molecules and rotated molecules can occur as the pore width is increased. The presence or absence of quadrupoles has negligible effect on these high-density structures.
authors.affiliation: Department of Chemical Engineering, The University of Queensland, Brisbane, Queensland 4072, Australia. sureshb@cheque.uq.edu.au
authors.forename: S K
authors.initials: SK
authors.lastname: Bhatia
authors.forename: K
authors.initials: K
authors.lastname: Tran
authors.forename: T X
authors.initials: TX
authors.lastname: Nguyen
authors.forename: D
authors.initials: D
authors.lastname: Nicholson