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...

Computing the starting state for Gibbs-Duhem integration

Gibbs-Duhem integration implies the numerical integration of a Clapeyron equation. To start the numerical integration, an initial coexistence point and a corresponding initial slope of the Clapeyron equation are needed. In order to apply Gibbs-Duhem integration to all kinds of systems at diverse physical conditions, one has to investigate and...

Role of elasticity forces in thermodynamics of intercalation compounds: Self-consistent mean-field theory and Monte Carlo simulations

We propose a self-consistent mean-field lattice-gas theory of intercalation compounds based on effective interactions between interstitials in the presence of the host atoms. In addition to short-range screened Coulomb repulsions, usually discussed in the lattice gas models, the present theory takes into account long-range effective attractions...