SIMPOL · Computer simulations of electrically charged polymers
FP6 — Marie Curie Actions (Human Resources and Mobility)
- Duration
- 2005-04-01 → 2006-03-31
- EU contribution
- €33,093
- Participants
- 1
- Scheme
- ERG
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Results in brief
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.
Data: CORDIS, © European Union
Project objective
The proposal is directly related to the applicant's work at the Max-Planck Institute for Polymer Research in Mainz, Germany, conducted within the 5th Framework Program Research Training Network - HUSC - From Hard to Ultrasoft Colloids. All the experience as well as knowledge of the soft matter physics gained there will be transferred to his country of origin within the reintegration grant. The main objectives of the project are Monte Carlo computer simulation studies of the complex phenomena occurring i n systems of electrically charged polymers, counterions and salt ions. The calculations will be performed with respect to various conditions set by the actual values of free, variable simulation parameters. Furthermore, by changing the temperature, the effect of variation of the so-called interaction strength on the polyions conformational properties will be examined. Within the studies, both static and dynamic quantities characterizing polymer behaviour in thermodynamic equilibrium will be inspected including the mean radius of gyration, internal energy, correlation functions, diffusion coefficients and the like. Whenever possible, the obtained computational data will be compared to the existing theoretical predictions. In order to observe possible multi-molecular effects, systems consisting of single macromolecules and several ones will be dealt with. Since the simulations will be computationally demanding, the use of a cluster of two-processor computers running under the operating system of Linux is planned. The proposed project in a natural way follows the world's trends in soft matter physics and, as such, is going to improve EU scientific excellence as well as the attractiveness and competitiveness of the European Research Area. It will provide further insight into the complex and fascinating phenomena of polyelectrolytes under various conditions.
Original text from CORDIS.
Participants
- FACULTY OF PHYSICS, A. MICKIEWICZ UNIVERSITY OF POZNAN · POZNANCoordinatorCity levelPoland
Links
Data: CORDIS, © European Union