unanswered Calculation of water permeability of a polymer-water film

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1 month 3 weeks ago #9386 by priyakedia
I have obtained a polymer-water film using course-grained molecular dynamics simulations. To calculate solubility and diffusivity of water in polymer-water film, should I insert new water molecule or use the water molecules already present in the system. Also, if I have to insert a new water molecule, should I use CG representation of water (polarizable water molecule composed of 4 molecules of water) or atomistic representation of water (one molecule)?

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