Simulation of n-butane using a skeletal alkane model

A simulation of a fluid n-butane system has been carried out using a straight-chain skeletal model. The calculations reported here involve fluid densities from 288.80 to 721.99 kg/m3 at several distinct temperatures. In the course of this investigation the linear self-diffusion constant, the rate of torsional gauche/trans relaxation and rotational tumbling of the fluid have been studied. This model shows a high degree of cooperativity between the molecular vibration and rotation, and the bulk fluid motion.