Prediction of thermophysical properties of alternative refrigerants by computational chemistry

摘要

This paper presents two alternative procedures based on quantum/conductor-like screening model (COSMO) calculations and on molecular mechanics/dynamics simulations, respectively for estimating the PHSCT equation of state (EOS) parameters and to predict vapor-liquid equilibria (VLE) behavior for pure, alternative refrigerants, as well as for their binary mixtures. The quality of the predictions achieved with both method proposed, in conjunction with the confined computational time aspects involved, can be considered satisfactory, so that these strategies can be judged as promising routes toward an on-line coupling between molecular and process simulation. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 9]