Past Seminars Seminários Já Decorridos 2010

Vapour-liquid coexistence of a primitive model for room-temperature ionic liquids

By: José Manuel Romero Enrique
From: Univ. Sevilha
At: Complexo Interdisciplinar, A2-25
[2010-02-03] 12:00

We report a Monte Carlo study of a primitive model for room-temperature ionic liquids in the Grand-Canonical ensemble, where the cation is modelled as a charged hard spherocylinder with length L, and the anion as a charged hard sphere of the same diameter as the spherocylinder. Liquid-vapor coexistence curves and critical parameters for this model have been obtained by Finite-Size Scaling and multiple-histogram reweighting techniques. Our results show a decrease of both the critical temperature and density as the cation length L increases. These results are in qualitative agreement with experimental estimates of the critical parameters from ionic liquid distillation. Finally we characterize the ionic clustering observed in the vapour phase.