Surface tension of associating fluids by Monte Carlo simulations.
Canonical Monte Carlo (NVT-MC) simulations were performed to obtain surface tension and coexistence densities at the liquid-vapor interface of one-site associating Lennard-Jones and hard-core Yukawa fluids, as functions of association strength and temperature. The method to obtain the components of the pressure tensor from NVT-MC simulations was validated by comparing the equation of state of the associative hard sphere system with that coming from isothermal-isobaric Monte Carlo simulations. Surface tension of the associative Lennard-Jones fluid determined from NVT-MC is compared with previously reported results obtained by molecular dynamics simulations of a pseudomixture model of monomers and dimers. A good agreement was found between both methods. Values of surface tension of associative hard-core Yukawa fluids are presented here for the first time.
Tapia-Medina
Carlos
C
Departamento de Energia, Universidad Autonoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa, 02200 Mexico, D.F., Mexico.
Orea
Pedro
P
Mier-Y-Teran
Luis
L
Alejandre
José
J