A high-throughput computing procedure for predicting vapor-liquid equilibria of binary mixtures – Using carbon dioxide and n-alkanes as examples

An automatic high-throughput computing (HTC) procedure is implemented for calculating vapor-liquid equilibrium (VLE) curves of binary systems using molecular dynamics simulation and coarse-grained force field. The HTC procedure builds simulation models, carries out the simulations, and validates the simulations automatically. The procedure is demonstrated by calculating the VLE curves for 16 binary mixtures of carbon dioxide and n-alkanes on 856 state points in the temperature range of 277.2–420.0 K and pressure range of 0.3–25.0 MPa. The averaged uncertainties in predictions are 0.119 MPa for pressure, 0.007 and 0.029 for liquid and vapor CO 2 molar fractions, and 0.005 and 0.010 for liquid and vapor densities respectively. The Validation against experiment data on 10 binary systems and 316 state points shows that the predictions are accurate with average deviation of about 5% for CO 2 mole fraction and 3.5% for saturated density at pressure range to P P c . This automatic procedure can only be used for the prediction of the vapor-liquid equilibrium. The computed data can be obtained from http://sun.sjtu.edu.cn/msd .