COMPUTER-SIMULATION FOR A SIMPLE-MODEL OF LIQUID-HYDROGEN CHLORIDE

The results of a computer simulation of fluid hydrogen chloride are reported for an intermolecular potential consisting of four cut-off, shifted- force atom-atom Lennard-Jones 12-6 interactions. The parameters are fixed using the experimental density of the coexisting liquid and a satisfactory fit is obtained. The simulation is then used to predict the internal energy and the self diffusion constant for the liquid, and the internal energy, pressure and specific heat of the supercritical fluid, all of which are in reasonable agreement with experiment. It also gives moderately good agreement with the measured mean squared torque for the liquid and for the second virial coefficient of the dilute gas. Values of the self diffusion constant for the supercritical fluid are predicted. The nuclear pair-distribution functions are predicted and discussed for the liquid, the supercritical fluid and the dilute gas. © 1979 Taylor & Francis Ltd.