Brownian cluster dynamics with short range patchy interactions: Its application to polymers and step-growth polymerization

dc.contributor.authorPrabhu, A.
dc.contributor.authorBabu, S. B.
dc.contributor.authorDolado, J. S.
dc.contributor.authorGimel, J. C.
dc.contributor.institutionTecnalia Research & Innovation
dc.date.accessioned2024-07-24T11:59:56Z
dc.date.available2024-07-24T11:59:56Z
dc.date.issued2014-07-14
dc.description.abstractWe present a novel simulation technique derived from Brownian cluster dynamics used so far to study the isotropic colloidal aggregation. It now implements the classical Kern-Frenkel potential to describe patchy interactions between particles. This technique gives access to static properties, dynamics and kinetics of the system, even far from the equilibrium. Particle thermal motions are modeled using billions of independent small random translations and rotations, constrained by the excluded volume and the connectivity. This algorithm, applied to a single polymer chain leads to correct static and dynamic properties, in the framework where hydrodynamic interactions are ignored. By varying patch angles, various local chain flexibilities can be obtained. We have used this new algorithm to model step-growth polymerization under various solvent qualities. The polymerization reaction is modeled by an irreversible aggregation between patches while an isotropic finite square-well potential is superimposed to mimic the solvent quality. In bad solvent conditions, a competition between a phase separation (due to the isotropic interaction) and polymerization (due to patches) occurs. Surprisingly, an arrested network with a very peculiar structure appears. It is made of strands and nodes. Strands gather few stretched chains that dip into entangled globular nodes. These nodes act as reticulation points between the strands. The system is kinetically driven and we observe a trapped arrested structure. That demonstrates one of the strengths of this new simulation technique. It can give valuable insights about mechanisms that could be involved in the formation of stranded gels.en
dc.description.statusPeer reviewed
dc.identifier.citationPrabhu , A , Babu , S B , Dolado , J S & Gimel , J C 2014 , ' Brownian cluster dynamics with short range patchy interactions : Its application to polymers and step-growth polymerization ' , Journal of Chemical Physics , vol. 141 , no. 2 , 024904 . https://doi.org/10.1063/1.4886585
dc.identifier.doi10.1063/1.4886585
dc.identifier.issn0021-9606
dc.identifier.urihttps://hdl.handle.net/11556/2995
dc.identifier.urlhttp://www.scopus.com/inward/record.url?scp=84904292238&partnerID=8YFLogxK
dc.language.isoeng
dc.relation.ispartofJournal of Chemical Physics
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subject.keywordsGeneral Physics and Astronomy
dc.subject.keywordsPhysical and Theoretical Chemistry
dc.titleBrownian cluster dynamics with short range patchy interactions: Its application to polymers and step-growth polymerizationen
dc.typejournal article
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