Journal article

Molecular mapping of poly(methyl methacrylate) super-helix stereocomplexes

Andrew Joseph Christofferson, George Yiapanis, Jing Ming Ren, Greg Guanghua Qiao, Kotaro Satoh, Masami Kamigaito, Irene Yarovsky

CHEMICAL SCIENCE | ROYAL SOC CHEMISTRY | Published : 2015

Abstract

In this study, by using X-ray powder diffraction profiles as blueprints, we successfully mapped the most probable molecular-level structural arrangement of the PMMA super-helix stereocomplexes through molecular dynamic simulations. Molecular-level resolution of the PMMA triple-helix supramolecule was not previously achievable by experimental methods. After constructing molecular models of stereo-regular complexes composed of linear it- and st-PMMAs, our all-atom molecular dynamics simulations identified the stereocomplex structure that best reproduces experimental diffraction profiles and thermodynamic properties as a double helix of isotactic (it-)PMMA with a helical pitch of 1.8 nm and 9 u..

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University of Melbourne Researchers