Rutile/TiO2II phase equilibria

Molecular Simulation of Phase Equilibria

This chapter presents an introduction to the rapidly expanding field of molecular simulation methodologies for calculations of fluid-phase coexistence, with particular emphasis on high pressure and supercritical systems. The first part of the chapter deals with methodological issues. The focus is on Monte-Carlo techniques for the determination of free energies and phase equilibria. Particle ins...

Phase Equilibria of Polydisperse Colloids

A set of colloidal particles (be they sterically-or charge-stabilized) can never be made truly identical. They are polydisperse in their sizes (or charges), and their interactions are a function of that property. A truly polydisperse system in the thermodynamic limit contains innnitely many species. Therefore, calculations of phase equilibria involve innnitely many coexistence constraints (a di...

Modelling phase equilibria in systems

A Fugacity Approach for Prediction of Phase Equilibria of Methane Clathrate Hydrate in Structure H

In this communication, a thermodynamic model is presented to predict the dissociation conditions of structure H (sH) clathrate hydrates with methane as help gas. This approach is an extension of the Klauda and Sandler fugacity model (2000) for prediction of phase boundaries of sI and sII clathrate hydrates. The phase behavior of the water and hydrocarbon system is modeled using the Peng-Robinso...

Predicting phase equilibria in polydisperse systems

Many materials containing colloids or polymers are polydisperse: they comprise particles with properties (such as particle diameter, charge, or polymer chain length) that depend continuously on one or several parameters. This review focuses on the theoretical prediction of phase equilibria in polydisperse systems; the presence of an effectively infinite number of distinguishable particle specie...