Coarse-grained potential models for structural prediction of carbon dioxide (CO 2) in confined environments

T. Sanghi, N. R. Aluru

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Article number024102
JournalJournal of Chemical Physics
Volume136
Issue number2
DOIs
StatePublished - Jan 14 2012
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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