Title :
Molecular rationale for the structure of cyclic poly(methyl methacrylate) stereocomplexes
Author :
Christofferson, A.J. ; Yiapanis, G. ; Yarovsky, I. ; Ren, J.M. ; Qiao, G.G.
Author_Institution :
Sch. of Aerosp., Mech. & Manuf. Eng., RMIT Univ., Melbourne, VIC, Australia
Abstract :
Using all-atom classical molecular dynamics simulations, we have determined the structure of stereocomplexes composed of double-stranded helices of linear isotactic and cyclic syndiotactic poly(methyl methacrylate) in agreement with experimental X-ray diffraction data.
Keywords :
X-ray diffraction; molecular dynamics method; polymer structure; all-atom classical molecular dynamics simulations; cyclic poly(methyl methacrylate) stereocomplex structure; cyclic syndiotactic poly(methyl methacrylate); double-stranded helices; experimental X-ray diffraction; linear isotactic poly(methyl methacrylate); molecular rationale; Aerodynamics; Australia; Computational modeling; Educational institutions; Force; Plastics; X-ray diffraction; X-ray diffraction; molecular dynamics; poly (methyl methacrylate); triple helix stereocomplex;
Conference_Titel :
Nanoscience and Nanotechnology (ICONN), 2014 International Conference on
Conference_Location :
Adelaide, SA
DOI :
10.1109/ICONN.2014.6965252
