This title appears in the Scientific Report :
2002
Please use the identifier:
http://hdl.handle.net/2128/1334 in citations.
Please use the identifier: http://dx.doi.org/10.1063/1.1466834 in citations.
Equilibrium polymerization of cyclic carbonate oligomers II role of multiple active sites
Equilibrium polymerization of cyclic carbonate oligomers II role of multiple active sites
Ring opening polymerization of bisphenol A polycarbonate is studied by Monte Carlo simulations of a model comprising a fixed number of Lennard-Jones particles and harmonic bonds [J. Chem. Phys. 115, 3895 (2001)]. Bond interchanges produced by a low concentration (0.10%less than or equal toc(a)less t...
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Personal Name(s): | Ballone, P. |
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Jones, G. J. | |
Contributing Institute: |
Theorie I; IFF-TH-I |
Published in: | The @journal of chemical physics, 116 (2002) S. 7724 - 7732 |
Imprint: |
Melville, NY
American Institute of Physics
2002
|
Physical Description: |
7724 - 7732 |
DOI: |
10.1063/1.1466834 |
Document Type: |
Journal Article |
Research Program: |
Kondensierte Materie |
Series Title: |
Journal of Chemical Physics
116 |
Subject (ZB): | |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1063/1.1466834 in citations.
Ring opening polymerization of bisphenol A polycarbonate is studied by Monte Carlo simulations of a model comprising a fixed number of Lennard-Jones particles and harmonic bonds [J. Chem. Phys. 115, 3895 (2001)]. Bond interchanges produced by a low concentration (0.10%less than or equal toc(a)less than or equal to0.36%) of chemically active particles lead to equilibrium polymerization. There is a continuous transition in both 2D and 3D from unpolymerized cyclic oligomers at low density to a system of linear chains at high density, and the polymeric phase is much more stable in three dimensions than in two. The steepness of the polymerization transition increases rapidly as c(a) decreases, suggesting that it is discontinuous in the limit c(a)-->0. The transition is entropy driven, since the average potential energy increases systematically upon polymerization, and there is a steady decline in the degree of polymerization as the temperature is lowered. The mass distribution functions for open chains and for rings are unimodal, with exponentially decaying tails that can be fitted by Zimm-Schulz functions and simpler exponential forms. (C) 2002 American Institute of Physics. |