title: Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1- and 2-methylnaphthalene.
abstract: A parallelized sampling version of the Gibbs Ensemble (Mol. Phys. 2000, 98, 1887) has been implemented to predict low-temperature vapor-liquid equilibria of 1- and 2-methylnaphthalene modeled by anisotropic united atom potentials. The simulation were performed at the low temperature of 364.2 K at which common direct simulation methods fail due to particle transfer problems. The simulation results are compared with published results obtained from the Gibbs-Duhem integration method and with experimental data. Both methods are compared and discussed in terms of computational efficiency and with respect to their future use at other thermodynamic conditions.
authors.affiliation: E. Hala Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, 165 02 Prague 6-Suchdol, Czech Republic.
authors.forename: Martin
authors.initials: M
authors.lastname: Lísal
authors.forename: Ivo
authors.initials: I
authors.lastname: Nezbeda
authors.forename: Philippe
authors.initials: P
authors.lastname: Ungerer
authors.forename: Jean-Marie
authors.initials: JM
authors.lastname: Teuler
authors.forename: Bernard
authors.initials: B
authors.lastname: Rousseau