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system density to the critical density increases the fraction of the total volume that may be deemed high density, but voids are still observed and a fraction of the molecules are either in low-density regions (gas like) or are on the boundary of a high density region (liquid-like). As the system is equilibrated at high densities far from the critical density, we observe only the high density region (bulk density). Figure 8-5: Snapshots of supercritical CO2 at densities (in increasing order from left to right. (a) 60.49 kg/m3 (b) 419.09 kg/m3 and (c) 712.81 kg/m3 each at T = 308.15 K It is important to begin our discussion, realizing what the radial distribution function expresses. The g(r) function can be thought of as a measure of the structure in a system because, it gives the probability of finding a pair of particles a distance r apart, relative to the probability that would be expected for a random distribution with the same density. In other words, the g(r) can be written like the following equation. g(r) (r)dr (8.1) iddr where (r) the density of real fluid and (r)id the density of the ideal fluid. One can define local densities in terms of the average numbers of solvent molecules (or atoms) found within a given region surrounding the solute. The number of neighbours, n(r) can be determined by integrating the radial distribution function using the following formula (s notes the distance r in the integral): 116PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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