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Interaction between small colloidal particles and molecular chains with selectively adsorbing groups: computer simulation study
Author(s) -
Khalatur Pavel G.,
Kovalenko Julia N.,
Khokhlov Alexei R.
Publication year - 1999
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/(sici)1521-3919(19990701)8:4<309::aid-mats309>3.0.co;2-7
Subject(s) - polymer , colloid , chemical physics , colloidal particle , materials science , monte carlo method , molecular dynamics , colloidal crystal , polymer chemistry , chemistry , chemical engineering , crystallography , computational chemistry , composite material , organic chemistry , statistics , mathematics , engineering
Abstract Using the Monte Carlo simulation technique and the method of simulated annealing, we study interactions between small ( nanometric ) particles and flexible‐chain polymers with sticker groups which selectively adsorb on the particles and also can strongly attract each other. For the chains with two end stickers ( telechelic polymers), we find that the colloidal particles adsorbing on the polymers play the role of junction points ( locks ) which bind together the ends of different chains. This direct or indirect binding leads to the formation of a web‐like structure throughout the sample: colloidal particles and chain stickers group into mixed clusters – “drops of a fog” – which are wrapped by polymer chains and connected by bridges. Analyzing static structure factors, we show that the selectively adsorbing telechelic polymers can affect the equilibrium spatially homogeneous distribution of colloidal particles that results in the appearance of a quasiregular structure on the intermediate scale related to the average intercluster distance. At sufficiently strong attraction between particles and chain end‐groups, most of the telechelic chains (>90%) adopt either a loop‐like or a stretched bridge‐like conformation, the most typical morphology of the system being a combination of these two structural elements. In the mixed clusters, the colloidal particles and the chain ends pack locally on a binary grid corresponding to a local crystal‐like arrangement. For the chains without attracting end‐groups, we observe the formation of elongated, rugby‐ball‐like clusters having alternate layers of particles and adsorbing chain groups.