Abstract
The size distributions for the linear step-growth polymerization containing a relatively small number of molecules (in the range of 20-10000) have been calculated using computer simulations. Contrary to the most probable distribution of Flory, which predicts a continuous linear increase of the polydispersity index (PDI) from the value of 1 to 2, it has been found that the PDI increases up to a certain maximum value followed by a decrease to unity as the extent of conversion (p) approaches unity. The maxima of the PDI versus p curves as well as the sharpness of the decrease of these curves to unity have been found to strongly depend on the number of reacting species. In addition, on the basis of a rigorous statistical treatment, the number and the weight-average size distributions have been derived, which are in perfect agreement with those obtained by computer simulation. Furthermore, the derived distributions can also be applied for the description of reaction products of depolymerization reactions.
| Original language | English |
|---|---|
| Pages (from-to) | 4151-4155 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry B |
| Volume | 117 |
| Issue number | 15 |
| DOIs | |
| Publication status | Published - Apr 18 2013 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Materials Chemistry
- Surfaces, Coatings and Films
Cite this
Theoretical size distribution in linear step-growth polymerization for a small number of reacting species. / Kéki, S.; Zsuga, M.; Kuki, Ákos.
In: Journal of Physical Chemistry B, Vol. 117, No. 15, 18.04.2013, p. 4151-4155.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Theoretical size distribution in linear step-growth polymerization for a small number of reacting species
AU - Kéki, S.
AU - Zsuga, M.
AU - Kuki, Ákos
PY - 2013/4/18
Y1 - 2013/4/18
N2 - The size distributions for the linear step-growth polymerization containing a relatively small number of molecules (in the range of 20-10000) have been calculated using computer simulations. Contrary to the most probable distribution of Flory, which predicts a continuous linear increase of the polydispersity index (PDI) from the value of 1 to 2, it has been found that the PDI increases up to a certain maximum value followed by a decrease to unity as the extent of conversion (p) approaches unity. The maxima of the PDI versus p curves as well as the sharpness of the decrease of these curves to unity have been found to strongly depend on the number of reacting species. In addition, on the basis of a rigorous statistical treatment, the number and the weight-average size distributions have been derived, which are in perfect agreement with those obtained by computer simulation. Furthermore, the derived distributions can also be applied for the description of reaction products of depolymerization reactions.
AB - The size distributions for the linear step-growth polymerization containing a relatively small number of molecules (in the range of 20-10000) have been calculated using computer simulations. Contrary to the most probable distribution of Flory, which predicts a continuous linear increase of the polydispersity index (PDI) from the value of 1 to 2, it has been found that the PDI increases up to a certain maximum value followed by a decrease to unity as the extent of conversion (p) approaches unity. The maxima of the PDI versus p curves as well as the sharpness of the decrease of these curves to unity have been found to strongly depend on the number of reacting species. In addition, on the basis of a rigorous statistical treatment, the number and the weight-average size distributions have been derived, which are in perfect agreement with those obtained by computer simulation. Furthermore, the derived distributions can also be applied for the description of reaction products of depolymerization reactions.
UR - http://www.scopus.com/inward/record.url?scp=84876500466&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84876500466&partnerID=8YFLogxK
U2 - 10.1021/jp401238m
DO - 10.1021/jp401238m
M3 - Article
C2 - 23517507
AN - SCOPUS:84876500466
VL - 117
SP - 4151
EP - 4155
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 15
ER -