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Computer simulations of electrically charged polymers

Final Activity Report Summary - SIMPOL (Computer simulations of electrically charged polymers)

The most important scientific achievements made in frames of the project to date were summarised in three publications. They focussed on Monte Carlo simulations of electrically charged polymers, counterions and added salt for varying strength of electrostatic interaction, salt concentration and valence.

The calculations indicated that:
1. the chain took collapsed forms for fixed temperature and increasing amount of multivalent salt. The same effect occurred for fixed temperature and salt concentration with increasing salt valence, while the compaction of polymer size also occurred for fixed concentration and valence of salt with decreasing temperature.
2. condensation of ions onto the polymer occurred particularly at lower temperatures, and its effective charge decreased. Detailed analysis of various pair correlation functions showed that condensation was dominated by multivalent ions.
3. uncondensed, multivalent ions tended to aggregate.