Molecular Simulation of Polyelectrolye Conformational Dynamics under an AC Electric Field

HJ Liu and YX Zhu and E Maginn, MACROMOLECULES, 43, 4805-4813 (2010).

DOI: 10.1021/ma100354f

We use a coarse-grained molecular dynamics method to study the behavior of a flexible polyelectrolyte (PE) chain in an explicit salt solution with varied valence under an ac electric field. Simulations in the absence of electric field and under de electric field are used to determine the critical field strength and intrinsic chain relaxation frequency. Our results show that the PE chain breathes with applied ac frequency and becomes dynamically stretched, only when the applied field strength exceeds the critical field strength and the applied ac frequency is comparable to or less than the intrinsic relaxation frequency of the PE chain.

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