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Title: Collapse transitions in thermosensitive multi-block copolymers: A Monte Carlo study

Monte Carlo simulations are performed on a simple cubic lattice to investigate the behavior of a single linear multiblock copolymer chain of various lengths N. The chain of type (A{sub n}B{sub n}){sub m} consists of alternating A and B blocks, where A are solvophilic and B are solvophobic and N = 2nm. The conformations are classified in five cases of globule formation by the solvophobic blocks of the chain. The dependence of globule characteristics on the molecular weight and on the number of blocks, which participate in their formation, is examined. The focus is on relative high molecular weight blocks (i.e., N in the range of 500–5000 units) and very differing energetic conditions for the two blocks (very good—almost athermal solvent for A and bad solvent for B). A rich phase behavior is observed as a result of the alternating architecture of the multiblock copolymer chain. We trust that thermodynamic equilibrium has been reached for chains of N up to 2000 units; however, for longer chains kinetic entrapments are observed. The comparison among equivalent globules consisting of different number of B-blocks shows that the more the solvophobic blocks constituting the globule the bigger its radius of gyration and the loosermore » its structure. Comparisons between globules formed by the solvophobic blocks of the multiblock copolymer chain and their homopolymer analogs highlight the important role of the solvophilic A-blocks.« less
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Department of Mathematics and Applied Mathematics, University of Crete, GR-71003 Heraklion Crete, Greece and Archimedes Center for Analysis, Modeling and Computation, University of Crete, P.O. Box 2208, GR-71003 Heraklion Crete (Greece)
  2. Department of Materials Science and Technology, University of Crete, GR-71003 Heraklion Crete (Greece)
  3. Department of Chemistry, University of Crete, P.O. Box 2208, 710 03 Heraklion Crete (Greece)
  4. (Greece)
  5. Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, GR-71110 Heraklion Crete (Greece)
Publication Date:
OSTI Identifier:
22304403
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 20; Other Information: (c) 2014 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; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; COPOLYMERS; CUBIC LATTICES; MOLECULAR WEIGHT; MONTE CARLO METHOD; SOLVENTS