Mesoscopic study of dynamics and gelation ability of oligomeric electrolyte gelator with dissipative particle dynamics

X Liu and O Lyubimova and AE Kobryn and S Gusarov and A Kovalenko, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS), 4, 1031-1038 (2011).

DOI: 10.1016/j.procs.2011.04.109

The polypyridinium-1,4-diyl-iminocarbonyl-1,4-phenylene-methylene chloride (1-Cl) is a novel oligomeric electrolyte gelator with notable characteristics and multi-functionalities. In this study, we investigate its structural and dynamical properties by means of the dissipative particle dynamics (DPD). The structural properties of 1-Cl in aqueous solution have been analyzed with the help of the radial distribution functions for the coarse grained model of the polymer and the solvent. Diffusion coefficient and the radius of gyration for the coarse grained polymer in solution have been calculated at various concentrations. We find that both structural and dynamical quantities change significantly when the polymer concentration becomes sufficient to form the gel.

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