Can I read Phase diagrams of hexadecane–CO2 mixtures from histogram-reweighting Monte Carlo on EtoBox?

Phase diagrams of hexadecane–CO2 mixtures from histogram-reweighting Monte Carlo by P. Virnau; M. Müller; L. González MacDowell; K. Binder is a Physics and Astronomy article available to read on EtoBox.

What is Phase diagrams of hexadecane–CO2 mixtures from histogram-reweighting Monte Carlo about?

We investigate the phase behaviour of a hexadecane-CO 2 mixture with a coarse-grained off-lattice model. CO 2 is described by a single Lennard-Jones sphere and hexadecane by a chain of five LJ monomers with additional FENE interactions. Interaction parameters are derived from the critical points of pure hexadecane and CO 2 using a modified Lorentz-Berthelot mixing rule for the mixture. Simulations are based on grand-canonical histogram-reweighting Monte Carlo. A method to calculate interfacial tensions is described in detail. The analysis of the model includes simulated phase diagrams and interfacial tensions for pure hexadecane and CO 2 as well as a general phase diagram with complete critical lines for their mixture. We find evidence that a small change of interaction parameters between different species leads to qualitatively different phase behavior.

Who reads Phase diagrams of hexadecane–CO2 mixtures from histogram-reweighting Monte Carlo?

Author

P. Virnau; M. Müller; L. González MacDowell; K. Binder

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0010-4655)

Published

2002

Language

EN

Field

Physics and Astronomy (Physical Sciences)