Macromolecular Research

  • 제8권2호
  • /
  • Pages.59-65
  • /
  • 2000
  • /
  • 1598-5032(pISSN)
  • /
  • 2092-7673(eISSN)
한국고분자학회 (The Polymer Society of Korea)
권호 표지

Molecular Structural Characterization of Properties of Polymethacrylates by Molecular Modeling Techniques

  • Jung, Keun-Yung (Department of Fine Chemicals Engineering and Chemistry, Chungnam University) ;
  • Kim, Hyung-Il (Department of Fine Chemicals Engineering and Chemistry, Chungnam University) ;
  • Ju-Whan Liu (Department of Polymer Science Engineering, Chungnam National University)
  • 발행 : 2000.04.01
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초록

We simulated the conformational changes of polymethacrylates which have side chains with different lengths (methyl and butyl) by molecular dynamics simulation technique. Bulk states of atactic amorphous polymers relaxed at a higher temperature were generated. The chain behaviors of polymethacrylates were investigated upon varying temperatures. Molecular structural information was then obtained by characterizing radial distribution function(RDF), mean square displacement, self diffusion constant, and Connolly surfaces, among others. The estimated self diffusion constants and RDF values of PMMA and PBMA were found to be in good agreement with our expectation in view of the chain flexibility.

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