| |
 |
UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 18:05 |
 |
|
|
|
Conference: Bucharest University Faculty of Physics 2014 Meeting
Section: Polymer Physics
Title:
Monte Carlo Simulations of the Sporadic Nucleation of Polymers
Authors:
C. BERLIC(1), E. BARNA(1), V. BARNA(1), B. MANOLESCU(1), Beatrice MAHLER(2,3), D. DENA(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
cberlic@yahoo.com
Keywords:
Monte Carlo simulation, Avrami equation, crystalline polymers, sporadic nucleation
Abstract:
Understanding the mechanism and crystallization kinetics of polymers is very important for the optimization of the manufacturing process of these materials. The usual method of analyzing the polymers' crystallization is based on the theory of Kolmogorov–Johnson–Mehl–Avrami (KJMA-theory), which relies on the mechanism of nucleation and growth of the crystalline domains. Using Monte Carlo simulations, we investigated the sporadic nucleation of polymers. The simulations were performed in the 3-Dimensional space and the results were compared with those of the Avrami equation. We obtained an excellent agreement between the overall crystallization rate constant and the Avrami index predicted by theory of the sporadic nucleation and those obtained from simulations. We also performed extended simulations sets at various growing velocities of the nuclei, finding that the crystallization rate constant linearly depends on the third power of the velocity, as it is expected from the Avrami theory. In addition, the entire simulation sets were repeated for 2-Dimensional and 1-Dimensional spaces, the agreement between the predicted and obtained Avrami index being excellent.
|
|
|
|