Coexistence and interfacial properties of triangle-well fluids

Abstract

Coexistence and interfacial properties of triangle-well fluids are determined by combining the slab technique and the replica exchange algorithm for different interaction ranges (λ = 1.5, 1.75, 2.0, 2.5, and 3). This is implemented using both Monte Carlo and molecular dynamics methods. We make use of a recently proposed substitution of the hard-core repulsion by a linear function with a large negative slope. This makes possible to gain access through the virial route to thermodynamical properties and to employ widely spread packages such as Gromacs. Coexistence curves of these systems were calculated with both implementations and compared to those previously reported in the literature. A good agreement was found among them. Surface tension data obtained from Monte Carlo and molecular dynamics techniques also show a good agreement.

Keywords:

• triangle-well fluid
• coexistence properties
• surface tension
• molecular dynamics Gromacs

Acknowledgements

The authors thank the Molecular Engineering Program of IMP as well as CONACyT for financial support (projects: D.01406 and 169125).