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Title: Tuning the critical solution temperature of polymers by copolymerization

We study statistical copolymerization effects on the upper critical solution temperature (CST) of generic homopolymers by means of coarse-grained Langevin dynamics computer simulations and mean-field theory. Our systematic investigation reveals that the CST can change monotonically or non-monotonically with copolymerization, as observed in experimental studies, depending on the degree of non-additivity of the monomer (A-B) cross-interactions. The simulation findings are confirmed and qualitatively explained by a combination of a two-component Flory-de Gennes model for polymer collapse and a simple thermodynamic expansion approach. Our findings provide some rationale behind the effects of copolymerization and may be helpful for tuning CST behavior of polymers in soft material design.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin, 14109 Berlin (Germany)
  2. (Germany)
  3. Department of Physical Chemistry, University of Chemistry and Technology, Prague, 166 28 Praha 6 (Czech Republic)
Publication Date:
OSTI Identifier:
22493368
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPUTERIZED SIMULATION; COPOLYMERIZATION; EXPANSION; GRAIN SIZE; LANGEVIN EQUATION; MEAN-FIELD THEORY; MONOMERS; POLYMERS; SOLUTIONS; TEMPERATURE DEPENDENCE; TUNING