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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 18:27 |
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Conference: Bucharest University Faculty of Physics 2014 Meeting
Section: Polymer Physics
Title:
Monte Carlo Simulations of the Instantaneous Nucleation of Polymers
Authors:
C. BERLIC(1), E. BARNA(1), V. BARNA(1), B. MANOLESCU(1), Beatrice MAHLER(2,3), D. STAICU(1)
Affiliation:
(1) University of Bucharest, Faculty of Physics, 405 Atomistilor, Magurele-Ilfov, 077125, Romania
(2) University of Medicine and Pharmacy “Carol Davila” Bucharest, Faculty of Medicine, No. 8 Eroilor Sanitari Blvd., Bucharest, Romania
(3) "Marius Nasta" Pneumology Institute, No. 90 Soseaua Viilor, Bucharest, Romania
E-mail
manolescu_bogdan@yahoo.com
Keywords:
Avrami equation, Avrami index, (semi)crystalline polymers, instantaneous nucleation, Monte Carlo simulation
Abstract:
The crystallization of polymer is mainly based on two mechanisms: 1) the sporadic nucleation, where the uniform disposed nuclei are formed at a constant time rate and from now on begin to grow at a constant rate. 2) instantaneous nucleation when all the nuclei are formed at the beginning of the crystallization and start to spherically grow at constant rate. Irrespective of the crystallization mechanism, the study of the process is based on the recording the time evolution of the crystalline fraction of the crystallized region. The theoretical description of the crystallization process relies on the Avrami equation.In the present work, we studied the instantaneous nucleation of polymers be means of Monte Carlo simulations. For this purpose, we modified a special designed Monte Carlo simulation software that we already used for the study of the sporadic nucleation of polymers. From the simulation data, we calculated the parameters of the Avrami equation and we compared them with those predicted by theory. We performed simulations for 1,2 and 3-Dimensional spaces, finding that the Avrami indices are equal with the dimensionality of the spaces, as it is expected for the instantaneous nucleation. For the 3-Dimensional simulation, we also found that the overall crystallization rate constant depends linear on concentration and on the 3-th power of the growth velocity.
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