Dissolving ions can result in significant changes in the thermodynamic property of polymers. The dielectric property of ion-containing polymers is of particular importance in a broad range of electrochemical devices, yet understanding of the effect of the chain connectivity on the dielectric response is still limited. In this study, we develop a molecular dynamics simulation that accounts for the orientational polarization of polymers under electrostatic fields. We demonstrate that the solvation energies of the ions change significantly with respect to non-polymeric particle mixtures, single-component polymers, polymer blends, and block copolymers. Specifically, our simulation predicts that the strong ion-dipole and dipole-dipole interactions cause the chain-like association of the monomeric units, resulting in the qualitative discrepancy between the mean-field theory and simulation.

Molecular dynamics simulation of polymerized Stockmayer fluids: Effects of chain length and connectivity on saturated dipoles near ions

254th National Meeting (2017)

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