Density functional/Monte Carlo study of ring-opening polymerization


Autoria(s): Ballone, Pietro; Jones, R.O.
Data(s)

01/08/2002

Resumo

Density functional calculations of the structure, potential energy surface and reactivity for organic systems closely related to bisphenol-A-polycarbonate (BPA-PC) provide the basis for a model describing the ring-opening polymerization of its cyclic oligomers by nucleophilic molecules. Monte Carlo simulations using this model show a strong tendency to polymerize that is increased by increasing density and temperature, and is greater in 3D than in 2D. Entropy in the distribution of inter-particle bonds is the driving force for chain formation. (C) 2002 Elsevier Science B.V. All rights reserved.

Identificador

http://pure.qub.ac.uk/portal/en/publications/density-functionalmonte-carlo-study-of-ringopening-polymerization(677312de-26c7-45ae-b2b7-0984f5d832e2).html

http://www.scopus.com/inward/record.url?scp=0036681745&partnerID=8YFLogxK

Idioma(s)

eng

Direitos

info:eu-repo/semantics/restrictedAccess

Fonte

Ballone , P & Jones , R O 2002 , ' Density functional/Monte Carlo study of ring-opening polymerization ' Computer Physics Communications , vol 147 , no. 1-2 , pp. 325-330 .

Palavras-Chave #/dk/atira/pure/subjectarea/asjc/1700/1706 #Computer Science Applications #/dk/atira/pure/subjectarea/asjc/3100 #Physics and Astronomy(all)
Tipo

article