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Computer simulation studies of aggregates of associating polymers: Influence of low‐molecular‐weight additives solubilizing the aggregates
Author(s) -
Khalatur Pavel G.,
Khokhlov Alexei R.,
Mologin Dmitrii A.,
Zheligovskaya Ekaterina A.
Publication year - 1998
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(19980501)7:3<299::aid-mats299>3.0.co;2-h
Subject(s) - solvent , polymer , molecule , monte carlo method , chemistry , aggregate (composite) , chemical physics , chain (unit) , polymer chemistry , chemical engineering , layer (electronics) , solvent effects , materials science , organic chemistry , nanotechnology , physics , statistics , mathematics , astronomy , engineering
The structure of aggregates in solutions of chain molecules with associating groups at one of the ends is studied by Monte Carlo computer simulations using the bond fluctuation model. The main attention is paid to the influence of additives of low‐molecular‐weight solvent solubilizing the aggregates. It is shown that upon the addition of solvent the aggregates adopt a three‐layer structure with the ‘lake’ of the solvent molecules in the central region surrounded by the layer of associating end‐groups of polymer chains, which in turn is surrounded by the outer corona formed by the chain tails. The equilibrium form of the aggregates becomes close to that of a droplet of low‐molecular‐weight liquids. The regimes are found when the addition of the low‐molecular‐weight solvent stabilizes the multiplets and even induces the aggregate formation.