화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.110, No.24, 12083-12088, 2006
Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. application to 1-and 2-methylnaphthalene
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.