Atomistic Simulation Studies of Polymers and Water
نویسندگان
چکیده
A Monte Carlo simulation study of water and hydrocarbons aiming at understanding the degradation of polyethylene cable insulation is presented. Atomistic simulations of water, hydrocarbons and ions are presented. The SPC/E and TraPPE potential functions are used. The equilibrium distributions and clustering of water in vapour and in hydrocarbons was investigated using Gibbs-ensemble Monte-Carlo simulations. Ions have also been added in the hydrocarbon phase where they were found to act as attractors for the formation of water clusters.
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تاریخ انتشار 2006