LAGO , S.

An ab initio density functional theory and a polarizable continuum model were used to calculate the hydration enthalpy and Gibbs free energy of proton and hydroxide. The proton hydration enthalpy data is found to be in agreement with the results from cluster-ion solvation data. It was found that the effect of adding explicit hydration molecules...

The thermodynamic analysis and structural properties of three angular models was presented. Monte Carlo simulations were performed to the fluids made of nonpolar angular αβγ molecules in the NVT ensemble. The first model presented is an angular model of propane. The second model consists of nonsymmetrical molecules and third molecule is a...

For finite-ranged potentials the behavior of the total correlation function h (r) at large distances can be of two different types. In three-dimensional systems at low densities the function r h (r) presents exponential decay whereas at high densities it presents exponentially damped oscillatory decay. The locus of points on the phase diagram...

Liquid-vapor equilibrium of linear dipolar fluids has been determined by using the Gibbs ensemble simulation technique. Several elongations and values of the dipole moment were considered. Dipole moment increases the critical temperature and affects slightly the critical density and pressure. Compressibility factor at the critical point...

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We report on a Monte Carlo study of the liquid crystal phases of two model fluids of linear elongated molecules: ~a! hard spherocylinders with an attractive square-well ~SWSC! and ~b! purely repulsive soft spherocylinders ~SRS!, in both cases for a length-to-breadth ratio L*55. Monte Carlo simulations in the isothermal–isobaric ensemble have...

Parsons-Lee and Onsager theories are formulated for the isotropic-nematic transition in a binary mixture of hard rods and hard spheres. Results for the phase coexistence and for the equation of state in both phases for mixtures with different relative sizes and composition are presented. The two theories explain correctly the general behavior...

The liquid crystal phases of the Kihara fluid have been studied in computer simulations. The work focuses on the isotropic–nematic–smectic-A triple point region, especially relevant for the understanding of the properties and the design of real mesogens with specific phase diagrams. The Kihara interaction resembles more appropriately than other...

An intermolecular potential is introduced for the study of molecular mesogenic fluids. The model combines distinct features of the well-known Gay-Berne and Kihara potentials by incorporating dispersive interactions dependent on the relative pair orientation to a spherocylinder molecular core. Results of a Monte Carlo simulation study focused on...