UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS

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2024-11-23 17:43
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Conference: Bucharest University Faculty of Physics 2019 Meeting


Section: Polymer Physics


Title:
On the efficiency of the off-lattice models of polymeric chains used in computer simulations


Authors:
Catalin BERLIC(1), Cristina MIRON(1), Emil BARNA(1), Valentin BARNA(1), Eduard GATIN(1, 2), Daciana ZMARANDACHE(3)


Affiliation:
1) University of Bucharest, Faculty of Physics, P.O.BOX MG-11, Magurele, Bucharest, Romania

2) UMF "Carol Davila" - Medicine Faculty, Blv. Eroii Sanitari 8, Sect.5, Bucharest, Romania.

3) UMF "Carol Davila" - Dental Medicine Faculty, Calea Plevnei nr. 17-23, Sect. 5, Bucharest, Romania


E-mail
cataliniulian.berlic@g.unibuc.ro


Keywords:
linear polymers, branched polymers, Monte Carlo simulation, molecular dynamics simulation, interacting potential


Abstract:
During the last years, computer simulations have grown into a valuable investigation tool in the polymer physics field. Interacting potentials used in computer simulations are very important in providing realistic dynamics of macromolecules, but also fast simulations. We made comparison between efficacity of the interacting potentials used for Monte Carlo and molecular dynamics simulation of polymers. Using the reptation and generalized Verdier-Stockmayer algorithms, we made computer simulation for an isolated polymeric chain. We investigated the well-known model used in polymer physics: gaussian chain, pear necklace model, bead spring model and connected rigid bodies models.