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Molecular Dynamics Simulation of the Formation of Polymer Networks
Author(s) -
Yang Wen,
Wei Dongshan,
Jin Xigao,
Liao Qi
Publication year - 2007
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.200700011
Subject(s) - prepolymer , monomer , molecular dynamics , polymer , scaling , materials science , kinetics , chain (unit) , stoichiometry , polymer chemistry , linear polymer , polymer network , chemical physics , statistical physics , chemistry , computational chemistry , physics , mathematics , composite material , geometry , quantum mechanics , astronomy , polyurethane
The random end linking of different amounts of trifunctional crosslinkers with 3 000 prepolymer linear chains, with length varying from 10 to 30 monomers, to form networks at different system number densities was dynamically simulated by the molecular dynamics method. Investigation of the crosslinking kinetics shows that, with a stoichiometric number of crosslinkers present, the time evolution of free ends fraction decays as a power law in time t −3/4 . This scaling behavior is different from the one in a dense polymer melt. Structural analyses of the resulting networks indicate that the imperfections of the network structure strongly depend on the initial synthesis conditions including the initial system number density and the ratio of crosslinkers to precursor polymer chain ends.