Empirical Fundamental Equation of State for Phosgene Based on Molecular Simulation Data

Abstract

It is reported on an automatized empirical fundamental equation of state fitting approach that is based on molecular simulation data. In total 400 state points are sampled in the homogeneous fluid region for temperatures between 150 and 700 K up to a pressure of 550 MPa and a density of 17.6 mol·dm–3. At each state point six thermodynamic properties are calculated. These properties are different partial derivatives of the Helmholtz energy divided by the temperature with respect to inverse temperature and density. The present equation of state itself is also explicit in terms of this thermodynamic potential, and it therefore allows for the calculation of all static thermodynamic properties, including vapor–liquid equilibrium data, by differentiation only. Phosgene is chosen as a candidate because of its industrial importance and the poor availability of corresponding laboratory measurement data in the literature due to its hazardous nature.