UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS

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2026-06-12 0:10
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Conference: Bucharest University Faculty of Physics 2026 Meeting


Section: Polymer Physics


Title:
Finite-Size Effects in Monte Carlo Simulations of Polymer Crystal Growth


Authors:
Catalin BERLIC(1), Daciana ZMARANDACHE(2), Adrian BERLIC(1,3), Eduard GATIN(1)


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) National Meteorological Administration, 97 Soseaua Bucuresti - Ploiesti, Bucharest, Romania


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


Keywords:
polymer crystallization, Monte Carlo simulation, Avrami analysis, numerical modeling, finite-size effects, thin polymer films


Abstract:
Finite-size effects represent an important source of uncertainty in computational studies of phase transitions and crystallization phenomena. In this work, we investigate the influence of simulation box dimensions on Monte Carlo studies of polymer crystal growth in confined systems. A stochastic three-dimensional model was developed to simulate heterogeneous nucleation and crystal growth in polymer films containing randomly distributed crystallization sites. The simulations were performed for different lateral dimensions and film thicknesses while maintaining constant physical growth parameters. The evolution of the crystallized fraction was monitored as a function of time, and the resulting kinetics were analyzed using the Avrami equation. Particular attention was given to the dependence of the apparent Avrami exponent, crystallization rate constant, and limiting crystallinity on system size. The results indicate that finite simulation domains can significantly affect the extracted kinetic parameters, especially in strongly confined geometries. Small systems exhibit enhanced fluctuations, earlier impingement effects, and artificial truncation of crystal growth, leading to deviations from ideal Avrami behavior. Increasing the lateral dimensions reduces statistical variability and improves the stability of segmented Avrami fits. We also discuss the role of Monte Carlo sampling density in reducing numerical noise during estimation of the transformed fraction. The study highlights the importance of carefully selecting simulation dimensions when analyzing crystallization kinetics in confined polymer systems. The presented methodology provides practical guidelines for distinguishing genuine physical confinement effects from numerical artifacts generated by finite computational domains.