A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation.

This work consists of the adaptation of a non-additive hard sphere theory inspired by Malakhov and Volkov [Polym. Sci., Ser.

Prediction of the PC-SAFT associating parameters by molecular simulation.

In this work, we propose a new methodology to determine association scheme and association parameters (energy and volume) of a SAFT-type EoS for hydrogen-bonding molecules. This paper focuses on 1-alkanol molecules, but the new methodology can also be applied for any other associating system. The idea is to use molecular simulation technique to determine independently monomer and free hydrogen fractions from which the association scheme can be deduced.