Modeling polymeric gels : the role of chain flexibility on the structure of physical gels
Date
2017Author
Pereyra, Rodolfo Guillermo
Al-Maadeed, Mariam Al-Ali
Carignano, Marcelo Andrés
ORCID
https://orcid.org/0000-0002-2099-3244https://orcid.org/0000-0002-2030-2159
https://orcid.org/0000-0001-8345-7724
Metadata
Show full item recordAbstract
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.
xmlui.dri2xhtml.METS-1.0.item-citation
Pereyra, R. G., Al-Maadeed, M. A. y Carignano, M. A. (2017). Modeling polymeric gels : the role of chain flexibility on the structure of physical gels. Express Polymer Letters, 11 (3), 199-208. https://doi.org/10.3144/expresspolymlett.2017.21