Molecular simulations of the conformational properties of atactic poly(2-ethylbutyl methacrylate)

TitleMolecular simulations of the conformational properties of atactic poly(2-ethylbutyl methacrylate)
Publication TypeJournal Article
Year of Publication2012
AuthorsKaryappa, RB, Natarajan, U
JournalJournal of Applied Polymer Science
Volume125
Issue2
Pagination1586-1591
Date PublishedJUL
ISSN0021-8995
Keywordschain dimensions, conformations, Monte Carlo simulation, poly(2-ethylbutyl methacrylate), vinyl polymer
Abstract

RIS Metropolis Monte Carlo (RMMC) simulations were used to determine the unperturbed theta-state chain dimensions of atactic stereoconfigurations of poly (2-ethylbutyl methacrylate) [PEBMA]. Root mean-squared end-to-end distance (< r(2)>(o)/M)(1/2) and characteristic ratio (Cn) were calculated along with the backbone torsion angle distribution. The simulated properties are in very good agreement with experimental results. The values of the PEBMA chain dimensions are in-between those corresponding ones for poly(n-butyl methacrylate) and poly (n-hexyl methacrylate) thereby showing the effect of branching in the side-chain. (c) 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012

DOI10.1002/app.35119
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)1.395
Divison category: 
Polymer Science & Engineering