Coarse-grained potential models for structural prediction of carbon dioxide (CO2) in confined environments

In this paper, we propose coarse-grained single-site (CGSS), wall-CO2, and CO2-CO2 interaction potential models to study the structure of carbon dioxide under confinement. The CGSS potentials are used in an empirical potential based quasi-continuum theory, EQT, to compute the center-of-mass density and potential profiles of CO2 confined inside different size graphite slit pores. Results obtained from EQT are compared with those obtained from all-atom molecular dynamics (AA-MD) simulations, and are found to be in good agreement with each other. Though these CGSS interaction potentials are primarily developed and parameterized for EQT, they are also used to perform coarse-grained molecular dynamics (CG-MD) simulations. The results obtained from CG-MD simulations are also found to be in reasonable agreement with AA-MD simulation results. (C) 2012 American Institute of Physics. [doi:10.1063/1.3674979]