Computer simulations of simple models of the ring-flip process in polycarbonate

Autor:	Dennis Perchak, Robert Yaris, Jeffrey Skolnick
Rok vydání:	1987
Předmět:	Conjecture Polymers and Plastics Ring flip Chemistry Organic Chemistry Inorganic Chemistry Classical mechanics visual_art Lattice (order) Lattice plane Materials Chemistry visual_art.visual_art_medium Brownian dynamics Molecular motion Physical chemistry Polycarbonate Brownian motion
Zdroj:	Macromolecules. 20:121-129
ISSN:	1520-5835 0024-9297
DOI:	10.1021/ma00167a021
Popis:	In order to investigate further the mechanism of the phenyl ring motion put forth by Schaefer et al. (Schaefer, J.; Stejskal, E. 0.; Perchak, D.; Skolnick, J.; Yaris, R. Macromolecules 1985,18,368), Brownian dynamics computer simulations on two-dimensional lattices of interacting benzene rings have been performed. Two versions of this model were studied. One was a "rigid" lattice, which only allowed rotational motions of the rings, and the other was a "flexible" lattice, where vibrational motion of the rings was also allowed in the lattice plane. Consistent with the conjecture of Schaefer et al., for the simple models studied, flexibility in the lattice provided the mechanism that allowed rings to flip.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e4b28125fb0e1e83c5cef7ece585468f https://doi.org/10.1021/ma00167a021 Zobrazit plný text záznamu