The isotropic-nematic phase transition of tangent hard-sphere chain fluids—Pure components

An extension of Onsager's second virial theory is developed to describe the isotropic-nematic phase transition of tangent hard-sphere chain fluids. Flexibility is introduced by the rod-coil model. The effect of chain-flexibility on the second virial coefficient is described using an accurate, analytical approximation for the orientation...

An analytical equation of state for describing isotropic-nematic phase equilibria of Lennard-Jones chain fluids with variable degree of molecular flexibility

We develop an equation of state (EoS) for describing isotropic-nematic (IN) phase equilibria of Lennard-Jones (LJ) chain fluids. The EoS is developed by applying a second order Barker-Henderson perturbation theory to a reference fluid of hard chain molecules. The chain molecules consist of tangentially bonded spherical segments and are allowed...

Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

Monte Carlo simulation (MC) is combined with equations of state (EoS) to develop a methodology for the calculation of the vapor–liquid equilibrium (VLE) of multicomponent hydrocarbon mixtures with high asymmetry. MC simulations are used for the calculation of the VLE of binary methane mixtures with long n-alkanes, for a wide range of...