Ab initio molecular-dynamics study of supercritical carbon dioxide

Abstract

The microscopic structure and dynamics of supercritical carbon dioxide was studied using Car-Parrinello molecular dynamics simulations. The reorientational dynamics of carbon dioxide molecules was investigated through first- and second-order time correlation functions. The intramolecular vibrations of carbon dioxide were examined through an analysis of the velocity autocorrelation function of the atoms. The results indicate that in the supercritical state the carbon dioxide molecule is marginally nonlinear, and thus possesses a dipole moment.