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Model‐Based Design for Preparing Styrene/Methyl Methacrylate Structural Gradient Copolymers
Author(s) -
Wang Lin,
Broadbelt Linda J.
Publication year - 2011
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.201000076
Subject(s) - copolymer , monomer , styrene , sequence (biology) , methyl methacrylate , computer science , materials science , polymerization , methacrylate , polymer chemistry , algorithm , polymer , chemistry , composite material , biochemistry
Because of the complexity of monomer sequence formation during polymerization, it is necessary to employ programmed synthesis to prepare copolymers with well‐defined sequences. We introduce a computational tool that can generate recipes to synthesize copolymers with pre‐designed monomer sequences. An efficient design strategy was crafted based on analyzing the impact of varying multiple synthesis factors in forced gradient copolymerization on the targeted properties. Finally, the proposed design tool was applied to generate recipes for several different structural gradient copolymers as case studies. It was shown that a recipe that meets certain targets can be designed in minutes. The recipes that are designed can also be tailored according to different application requirements.