Article thumbnail

Ion Solvation in Polymer Blends and Block Copolymer Melts: Effects of Chain Length and Connectivity on the Reorganization of Dipoles

By Issei Nakamura

Abstract

We studied the thermodynamic properties of ion solvation in polymer blends and block copolymer melts and developed a dipolar self-consistent field theory for polymer mixtures. Our theory accounts for the chain connectivity of polymerized monomers, the compressibility of the liquid mixtures under electrostriction, the permanent and induced dipole moments of monomers, and the resultant dielectric contrast among species. In our coarse-grained model, dipoles are attached to the monomers and allowed to rotate freely in response to electrostatic fields. We demonstrate that a strong electrostatic field near an ion reorganizes dipolar monomers, resulting in nonmonotonic changes in the volume fraction profile and the dielectric function of the polymers with respect to those of simple liquid mixtures. For the parameter sets used, the spatial variations near an ion can be in the range of 1 nm or larger, producing significant differences in the solvation energy among simple liquid mixtures, polymer blends, and block copolymers. The solvation energy of an ion depends substantially on the chain length in block copolymers; thus, our theory predicts the preferential solvation of ions arising from differences in chain length

Topics: SELF-CONSISTENT-FIELD, MONTE-CARLO SIMULATIONS, DIELECTRIC-PROPERTIES, STATISTICAL-MECHANICS, ATOMISTIC SIMULATIONS, SALT, LIQUIDS, INTERFACES, MOLECULES, PRESSURE
Year: 2014
DOI identifier: 10.1021/jp502987a
OAI identifier: oai:ir.ciac.jl.cn:322003/57353
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • http://ir.ciac.jl.cn/handle/32... (external link)
  • Suggested articles


    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.