Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1- and 2-methylnaphthalene

The parallelized version of the Gibbs ensemble (PGE) method was implemented in order to predict low-temperature vapor-liquid equilibria 1- and 2-methylnaphthalene modeled by anisotropic united atom potentials. The reason behind the parallelization is to bypass the physical transfer of complex molecules between boxes representing different phases computing the chemical potential in a canonical ensemble for which a number of sophisticated methods are developed.