On phase-equilibria in molecules

Phase Equilibria in a System of “Breathing” Molecules

It is now well known that details in the intermolecular potential can significantly affect the qualitative features of a phase diagram where temperature is plotted against density for the coexistence curves among fluid and solid phases. While previous calculations of phase diagrams have assumed a time-invariant potential function, this report concerns the phase diagram for “breathing” molecules...

Relative Equilibria of Molecules

We describe a method for finding the families of relative equilibria of molecules which bifurcate from an equilibrium point as the angular momentum is increased from 0. Relative equilibria are steady rotations about a stationary axis during which the shape of the molecule remains constant. We show that the bifurcating families correspond bijectively to the critical points of a function h on the...

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...

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...