New modified PC-SAFT pure component parameters for accurate VLE and critical phenomena description.

The theory of Perturbed Chain Statistical Associating Fluid (PC-SAFT) is largely applied in many industrial fields. It requires three parameters: the segment number (m), the hard-core segment diameter (σ), and the segment-segment interaction energy parameter (ε/k) for every pure non-associating fluid. By convention, they are determined by fitting vapor pressure and liquid density data. However, the shortage behind these parameters adopted by their respective authors is that they give excessive values of critical temperatures and critical pressures, which are crucial to forecasting vapor-liquid critical pressure and composition of the mixture at high pressures and temperatures. In this paper, a new approach is proposed to evaluate PC-SAFT parameters of different substances from diverse chemical families. Good fits of saturation pressure and vapor densities values of 94 pure substances are obtained, with an overall AARD of 0.89% and 1.50% respectively. The proposed method requires as input the critical pressure (P c), the critical temperature (T c), and the acentric factor (ω). By using these parameters, PC-SAFT estimates with accuracy the critical properties of pure compounds as well as the successful prediction of vapor-liquid equilibria for many non-associating binary systems at critical regions including mixtures containing ammonia, comparing with other literature values. But the limitation of this method is reflected in underestimated liquid densities. [ABSTRACT FROM AUTHOR]