Modeling polymeric gels: The role of chain flexibility on the structure of physical gels

R. G. Pereyra, M. A. Al-Maadeed, Marcelo Carignano

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Using molecular dynamics simulations and a simple model for chain molecules we study the gel formation under different conditions. The main characteristic of the model is the short attractive range of the non-bonding interaction, which leads to the formation of a single percolated cluster trapped in long lived metastable state that resemble the properties of polymeric physical gels. The gels are formed by imposing a sudden quenching on well equilibrated high temperature conformations. In particular, we investigated the effect of concentration and polymer persistence length on the resulting percolated structures. Using a Monte Carlo approach, we characterize the size of the cavities that develop inside the bulk of the gels. The results show that polymers with higher persistence length produce gel structures with smaller cavities.

Original languageEnglish
Pages (from-to)199-208
Number of pages10
JournalExpress Polymer Letters
Volume11
Issue number3
DOIs
Publication statusPublished - 1 Mar 2017

Fingerprint

flexibility
Gels
gels
Polymers
cavities
polymers
metastable state
Conformations
Molecular dynamics
Quenching
quenching
molecular dynamics
Molecules
Computer simulation
molecules
simulation
interactions
Temperature

Keywords

  • Modeling and simulation
  • Polymer gels
  • Structural propierties

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Polymers and Plastics
  • Organic Chemistry
  • Materials Chemistry

Cite this

Modeling polymeric gels : The role of chain flexibility on the structure of physical gels. / Pereyra, R. G.; Al-Maadeed, M. A.; Carignano, Marcelo.

In: Express Polymer Letters, Vol. 11, No. 3, 01.03.2017, p. 199-208.

Research output: Contribution to journalArticle

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