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First principles modelling of free-radical polymerisation kinetics

Date

Authors

Noble, Ben

Coote, Michelle

Publisher

Taylor & Francis Group

Abstract

Computational quantum chemistry can make valuable contributions to modelling and improving free radical polymerisation. At a microscopic level, it can assist in establishing reaction mechanisms and structure-reactivity trends; at a macroscopic level it ca

Keywords

Keywords: density functional theory; free-radical copolymerisation; kinetic modelling; molecular orbital calculations; poly(vinyl chloride) defect structures; quantum chemistry; radical polymerisation; reversible addition fragmentation chain transfer (RAFT) polymer

URI

http://hdl.handle.net/1885/62234

Collections

ANU Research Publications

Source

International Reviews in Physical Chemistry

Type

Journal article

DOI

10.1080/0144235X.2013.797277

Restricted until

2037-12-31

Downloads

File

Description

01_Noble_First_principles_modelling_of_2013.pdf (982.55 KB)