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Hydrogels in Poor Solvents: A Molecular Dynamics Study
Author(s) -
Mann Bernward A. F.,
Kremer Kurt,
Lenz Olaf,
Holm Christian
Publication year - 2011
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201100050
Subject(s) - counterion , monomer , molecular dynamics , polyelectrolyte , swelling , chemical physics , coupling (piping) , self healing hydrogels , materials science , diamond , solvent , polymer , chemistry , polymer chemistry , computational chemistry , ion , organic chemistry , composite material
The equilibrium swelling behavior of a crosslinked polyelectrolyte gel under poor‐solvent conditions is examined. To this end, MD simulations of a coarse‐grained network model with a diamond‐like topology are employed where the counterions are explicitly taken into account. A large range of different parameter combinations in the fraction f of charged monomers of the network, the strength of electrostatic interactions measured via the Bjerrum length $\ell _{{\rm B}} $ , and various strand lengths are studied. The results agree with data on single PE chains, in particular the theoretically predicted pearl necklace conformations can be identified as well as a sausage‐like regime in the strong‐coupling region.