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Modeling of Nonlinear Optical Phenomena in Host-Guest Systems Using Bond Fluctuation Monte Carlo Model: A Review
 
 
Article

Characterization of Monte Carlo Dynamic/Kinetic Properties of Local Structure in Bond Fluctuation Model of Polymer System

Department of Theoretical Physics, Wroclaw University of Science and Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw, Poland
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Academic Editor: Zoltán Erdélyi
Materials 2021, 14(17), 4962; https://doi.org/10.3390/ma14174962
Received: 21 June 2021 / Revised: 19 August 2021 / Accepted: 25 August 2021 / Published: 31 August 2021
(This article belongs to the Special Issue Monte Carlo Simulations of Polymeric Materials)
We report the results of the characterization of local Monte Carlo (MC) dynamics of an equilibrium bond fluctuation model polymer matrix (BFM), in time interval typical for MC simulations of non-linear optical phenomena in host-guest systems. The study contributes to the physical picture of the dynamical aspects of quasi-binary mosaic states characterized previously in the static regime. The polymer dynamics was studied at three temperatures (below, above and close to the glass transition), using time-dependent generalization of the static parameters which characterize local free volume and local mobility of the matrix. Those parameters play the central role in the kinetic MC model of host-guest systems. The analysis was done in terms of the probability distributions of instantaneous and time-averaged local parameters. The main result is the characterization of time scales characteristic of various local structural processes. Slowing down effects close to the glass transition are clearly marked. The approach yields an elegant geometric criterion for the glass transition temperature. A simplified quantitative physical picture of the dynamics of guest molecules dispersed in BFM matrix at low temperatures offers a starting point for stochastic modeling of host-guest systems. View Full-Text
Keywords: local polymer structure; Monte Carlo bond fluctuation; time scales; inhomogeneous dynamics; complexity local polymer structure; Monte Carlo bond fluctuation; time scales; inhomogeneous dynamics; complexity
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MDPI and ACS Style

Radosz, W.; Pawlik, G.; Mituś, A.C. Characterization of Monte Carlo Dynamic/Kinetic Properties of Local Structure in Bond Fluctuation Model of Polymer System. Materials 2021, 14, 4962. https://doi.org/10.3390/ma14174962

AMA Style

Radosz W, Pawlik G, Mituś AC. Characterization of Monte Carlo Dynamic/Kinetic Properties of Local Structure in Bond Fluctuation Model of Polymer System. Materials. 2021; 14(17):4962. https://doi.org/10.3390/ma14174962

Chicago/Turabian Style

Radosz, Wojciech, Grzegorz Pawlik, and Antoni C. Mituś. 2021. "Characterization of Monte Carlo Dynamic/Kinetic Properties of Local Structure in Bond Fluctuation Model of Polymer System" Materials 14, no. 17: 4962. https://doi.org/10.3390/ma14174962

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