Prediction of Gas Solubility in Polymers by Molecular Dynamics Simulations

Abstract

A novel method to predict gas solubility in polymers by NPT-MD simulation was developed. It has beenimpossible to simulate a polymer film sandwiched between gas phase using a conventional NPT-MD method because of disappearance of the gas phase. Our idea is to fill gaseous space with virtual liquid in order to keep the volume of gas phase and to apply constant pressure. Using two phase model consisting of 1, 4-cis-polyisoprene film and gas phase filled with virtual liquid, we tried to estimate Henry's solubility coefficients of oxygen and carbon dioxide in 1, 4-cis-polyisoprene at 50°C and 100°C.The estimated results agreed with the experimental data.