Abstract
For predictive applications, equation of state (EOS) models have to describe all relevant physical interactions accurately. In this contribution, the vapor–liquid equilibria of various dipolar two-center Lennard-Jones model molecules are determined by molecular simulation, as function of molecular elongation and deflection angle of the dipole. It is shown that present PC-SAFT-based EOS models require additional adjustable parameters in order to describe the orientational effects of the dipole-moment. We present extensions of the model to avoid the additional parameters and apply the extended equations to model systems and real molecules.
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