Title

Computer Simulations Of Ionomer Self-Assembly And Dynamics

Abstract

A molecular dynamic simulations on melts of telechelic chains of hard-sphere counterions were introduced to maintain charge neutrality. Bead-spring polymer model were used and augmented with Coulomb interactions. Small molecule counterions of the same size and nonpolar interactions as a chain monomer were included to maintain charge neutrality. Two definitions of the fraction of free counterions were considered to understand the role of counterions on the structure formation. It was found that ionomers self-assemble through a process where there is formation of ionic multiplets. It was also established by simulating with the counterions paired and unpaired that the intuition that dipolar interactions dominate the multipole assembly is well founded.

Publication Date

6-12-2007

Publication Title

Macromolecules

Volume

40

Issue

12

Number of Pages

4113-4118

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/ma070074w

Socpus ID

34347332302 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/34347332302

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