Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions

This article explores how well vapor-liquid equilibria of pure components and binary mixtures of xylenes can be predicted using different force fields in molecular simulations. The accuracy of the Wolf method and the Ewald summation is evaluated. Monte Carlo simulations in the Gibbs ensemble are performed at conditions comparable to...

Solving vapor-liquid flash problems using artificial neural networks

Vapor-liquid phase equilibrium —flash— calculations largely contribute to the total computation time of many process simulations. As a result, process simulations, especially dynamic ones, are limited in the amount of detail that can be included due to simulation time restrictions. In this work, artificial neural networks were investigated...