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

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DOIResolve DOI: http://doi.org/10.1016/j.procs.2011.04.109
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TypeArticle
Proceedings titleProcedia Computer Science
Conference11th International Conference on Computational Science, ICCS 2011, 1 June 2011 through 3 June 2011, Singapore
ISSN1877-0509
Volume4
Pages10311038; # of pages: 8
SubjectCoarse grained models; Coarse-grained; Dissipative particle dynamics; Dynamical properties; Gelators; Mesoscopics; Oligomeric electrolyte gelator; Polymer concentrations; Polymer in solution; Radial distribution functions; Radius of gyration; Coagulation; Dichloromethane; Distribution functions; Electrolytes; Gelation; Oligomers; Polymers; Dynamics
AbstractThe poly[pyridinium-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. © 2011 Published by Elsevier Ltd.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); National Institute for Nanotechnology (NINT-INNT)
Peer reviewedYes
NPARC number21271154
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Record identifier102e67b9-0830-4fd4-b40f-8cb04d8bef69
Record created2014-03-24
Record modified2016-05-09
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