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- Bernardo Oyarzún, Thijs van Westen, Thijs J. H. Vlugt
- The Journal of chemical physics
- 2013

The liquid crystal phase behavior of linear and partially flexible hard-sphere chain fluids and the solubility of hard spheres in hard-sphere chain fluids are studied by constant pressure Monte Carlo simulations. An extensive study on the phase behavior of linear fluids with a length of 7, 8, 9, 10, 11, 12, 13, 14, 15, and 20 beads is carried out. The phase… (More)

- Bernardo Oyarzún, Thijs van Westen, Thijs J. H. Vlugt
- The Journal of chemical physics
- 2015

The isotropic-nematic phase equilibria of linear hard-sphere chains and binary mixtures of them are obtained from Monte Carlo simulations. In addition, the infinite dilution solubility of hard spheres in the coexisting isotropic and nematic phases is determined. Phase equilibria calculations are performed in an expanded formulation of the Gibbs ensemble.… (More)

- Thijs van Westen, Bernardo Oyarzún, Thijs J. H. Vlugt, Joachim Gross
- The Journal of chemical physics
- 2013

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-dependent… (More)

- Thijs van Westen, Bernardo Oyarzún, Thijs J. H. Vlugt, Joachim Gross
- The Journal of chemical physics
- 2015

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 to be fully… (More)

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