Nearest neighbor assessments of spatial distribution in CO2:: A molecular dynamics analysis

The nearest neighbor radial and orientation distributions of CO2 molecules at liquid like density were calculated. The analysis of the average distance, the width and the amount of overlap between these distributions provides more insight on the local structure. Particularly, the results are in accordance with geometry of the dimmer and of the trimmer of CO2 predicted by ab initio and deduced from experiments. Furthermore, they suggest that the class of neighbor number 3 with respect to a reference molecule characterizes the position of the cage. (c) 2006 Elsevier B.V. All rights reserved.