For investigation of perfluorinated ionomers membrane by MD method has been suggested the quantum chemical parametrization of the standard force field for simulation of solvation fluorinated olygomers. There is idea the development of a systematic fitting a polarizable molecular mechanics model to high quality ab initio quantum chemical data for the electrostatic charge distribution, polarization response, and intermolecular interactions.Modeling channel cluster in ionomer membrane.   

Simulation of different states of water and proton transfer in ionic cluster of perfluorinated ionomer membrane by ab initio parameterize DREIDING force field

243rd National Meeting (2012)

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