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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 18:02 |
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Conference: Bucharest University Faculty of Physics 2017 Meeting
Section: Polymer Physics
Title:
New Monte Carlo simulations methods in polymer physics
Authors:
Catalin BERLIC (1), Emil BARNA (1), Valentin BARNA (1), Eduard GATIN (1, 2)
Affiliation:
1) University of Bucharest, Faculty of Physics, P.O.BOX MG-11, Magurele, Bucharest, Romania
2) "Carol Davila University of Medicine and Pharmacy, Faculty of Dental Medicine, Bucharest, Romania
E-mail
cataliniulian.berlic@g.unibuc.ro
Keywords:
Monte Carlo simulation, polymers, conformation, contour length, end-to-end distance, radius of gyration, crystallization
Abstract:
Monte Carlo simulations of polymers are difficult to perform because this kind of simulations are very time consuming and necessitates computer with a lot of memory. These difficulties arise because polymers are flexible molecules, with a very big number of individual connected moieties giving birth to a huge number of conformation possibilities. This means that a computer simulation program of polymers have to tackle a smart simulation method to take into account the contribution of the internal degrees of freedom of macromolecules. We report here some new methods of computer simulations of polymeric systems. We first obtained the geometrical properties like contour length, end-to-end distance and radius of gyration of flexible molecules. Second, we investigated the crystallization of polymers and the results were compared with theoretical prediction of the Avrami equation.
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