Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Engineering
Molecular Dynamics Simulation Of Chain Collapse Of Random Ionomers In A Poor Solvent, Robert Weiss, Rue Xie
Molecular Dynamics Simulation Of Chain Collapse Of Random Ionomers In A Poor Solvent, Robert Weiss, Rue Xie
Robert Weiss
Chain collapse and ionic aggregation of sodium salts of lightly sulphonated polystyrene (Na-SPS) in a poor solvent were simulated by molecular dynamics of a single ionomer chain in vacuum. Ionomers with a sulphonation level from 0 to 28 mol% and a polymerisation index of 50 were constructed by virtual copolymerisation of the ionic and nonionic species. Chain collapse occurred by a three-stage process. Local collapse of the ionomer occurred in the first stage, which was marked by sharp decreases in both the radius of gyration (Rg) and the chain end-to-end distance (D). The second stage was a transition to a …