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Van Westen, T. (author), Oyarzun Rivera, B.A. (author), Vlugt, T.J.H. (author), Gross, J. (author)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...journal article 2015
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Van Westen, T. (author), Oyarzun, B. (author), Vlugt, T.J.H. (author), Gross, J. (author)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...journal article 2013
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Van Westen, T. (author), Vlugt, T.J.H. (author), Gross, J. (author)Onsager-like theories are commonly used to describe the phase behavior of nematic (only orientationally ordered) liquid crystals. A key ingredient in such theories is the orientation-dependent excluded volume of two molecules. Although for hard convex molecular models this is generally known in analytical form, for more realistic molecular...journal article 2012