This title appears in the Scientific Report :
2002
Please use the identifier:
http://dx.doi.org/10.1016/S0010-4655(02)00296-5 in citations.
Density functional/Monte Carlo study of ring-opening polymerization
Density functional/Monte Carlo study of ring-opening polymerization
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...
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Personal Name(s): | Ballone, P. |
---|---|
Jones, G. J. | |
Contributing Institute: |
Theorie I; IFF-TH-I |
Published in: | Computer physics communications, 147 (2002) S. 325 - 330 |
Imprint: |
Amsterdam
North Holland Publ. Co.
2002
|
Physical Description: |
325 - 330 |
DOI: |
10.1016/S0010-4655(02)00296-5 |
Document Type: |
Journal Article |
Research Program: |
Kondensierte Materie |
Series Title: |
Computer Physics Communications
147 |
Subject (ZB): | |
Publikationsportal JuSER |
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. |