title: Coarse-grained potential models for structural prediction of carbon dioxide (CO2) in confined environments.
abstract: In this paper, we propose coarse-grained single-site (CGSS), wall-CO(2), and CO(2)-CO(2) 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 CO(2) 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.
authors.affiliation: Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
authors.forename: T
authors.initials: T
authors.lastname: Sanghi
authors.forename: N R
authors.initials: NR
authors.lastname: Aluru
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure
chemical_list: D002245:Carbon Dioxide