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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-22 1:39 |
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Conference: Bucharest University Faculty of Physics 2021 Meeting
Section: Polymer Physics
Title:
Comparative study of the computer simulations techniques used in polymer crystallization
Authors:
Catalin BERLIC (1), Eduard GATIN (1,2), Daciana ZMARANDACHE(3)
Affiliation:
1) University of Bucharest, Faculty of Physics, 405 Atomistilor Street, 077125, Magurele, Romania
2) University of Medicine “Carol Davila”, Faculty of Medicine, Blv. Eroii Sanitari 8, Sector 5, Bucharest, Romania
3) University of Medicine “Carol Davila”, Faculty of Dental Medicine, Blv. Eroii Sanitari 8, Sector 5, Bucharest, Romania
E-mail
cataliniulian.berlic@g.unibuc.ro
Keywords:
polymer crystallization, kinetic of nucleation, Avrami equation, Monte Carlo simulation
Abstract:
Crystallization of polymers is a process based on apparition and growth of expanding crystalline regions that appear in the bulk. The kinetics of nucleation of the polymeric crystalline domains strongly influences the structure of the materials that, finally, determine the physics, chemical, and technical properties of the solid polymers. It follows that a good insight into the kinetics of crystallization of polymers is very important not only from a scientific point of view but also for industrial applications. We present here several Monte Carlo techniques used in simulations and modeling of the crystallization process of polymers. Using these techniques, it is possible to determine the parameters of the Avrami equation that describe very well the kinetic of the process. Thereby, from the simulation data, it is very convenient to determine the overall crystallization rate constant and the Avrami index. The simulation programs are very versatile, being able to be used for both sporadic and instantaneous nucleation. The programs may be used for describing the kinetics of crystallization in both regular volume and in polymeric films or in some special restricted geometry.
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