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

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.