If. Shadrin et al., COMPUTER-SIMULATION OF A HARD-ROD SYSTEM - STRUCTURAL TRANSITIONS ANDCLUSTERS, Journal of chemical information and computer sciences, 34(2), 1994, pp. 335-338
Citations number
9
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
We have studied by computer simulation a continual 2D hard-rod system
with volume topological interaction between the rods. The microstructu
re of the rods that is obtained can be conveniently analyzed with the
help of cluster formation terminology. We have shown that cluster dist
ribution with respect to the numbers of rods can be written as P(N) =
A0 exp[(A1)N], where A0 and A1 are constants which depend upon the clu
ster forming criteria and the rod system density, rho, and N is the nu
mber of rods in a cluster. There are two transition regions in the har
d-rod system of 2D spherocylinders at the axes ratio p = 6. The transi
tion at rho = 0.35-0.40 is the structural transition from the intermed
iate solution of rods and clusters to the solution of overlapped rods
and clusters. The transition at rho = 0.50-0.55 can be associated with
the appearance in the system of percolation clustering. The cluster i
n the 2D rod system can therefore be considered to be a quasi-rod. The
implication of this is that thermodynamic calculations for the system
should be carried out as they would be for a polydisperse system with
a given distribution of quasi-rods.