Model-based design for preparing styrene/methyl methacrylate structural gradient copolymers

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)191-204
Number of pages14
JournalMacromolecular Theory and Simulations
Issue number3
StatePublished - Mar 18 2011


  • gradient copolymers
  • kinetic Monte Carlo simulation
  • monomer sequence

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry


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