A cellular automata model of bond interactions among molecules
The ten types of alkane bonds have been modeled as isolated fragments using cellular automata dynamics. The rules governing the states and the trajectories of the cells simulating the bonds are derived from the bimolecular interaction accessibilites recently described. The sum of cell encounters at unit iteration (time) becomes a parameter associated with the relationship of a molecule with its neighbors. This value is found to correlate very closely with the boiling points of alkanes, pentanes through octanes. The results reinforce the concept that the molecular connectivity indices are describing the interaction possibilities among alkanes. The study introduces a new way of simulating intermolecular bond encounter dynamics among many molecules.
Kier
LB
Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond 23298, USA. kier@hsc.vcu.edu