Direct simulation of phase equilibria of chain molecules
نویسندگان
چکیده
منابع مشابه
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...
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Recent advances in direct and indirect methods of molecular simulation for studying fluid phase equilibria are reviewed. The emphasis is on phase equilibria for fluids of nonspherical molecules, including ionic fluids, aqueous mixtures, hydrocarbons and chain molecules.
متن کاملPhase 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...
متن کاملRelative 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...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 1992
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/4/16/001