Evaluation of CO2 and Ch4 Solubilities in Pvdf by Molecular Simulation: a Comparison of Various Methods

Abstract : Molecular simulation techniques were compared to evaluate the solubilities of CO2 and CH4 and mixtures in polyvinylidene fluoride (PVDF), a fluorinated semicrystalline polymer, in various T and P conditions. We have used commercial tools available from Accelrys Inc. However, it was necessary to develop a specific simulation protocol in order to get reliable results. These results compare well with experiments. We discuss finally the nature of interactions which determine the solubilization of CO2 and CH4 in PVDF, an important issue for the design of armoured flexible pipelines dedicated to oil and gas production fluids in extreme conditions.