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

Materials ◽  
2021 ◽  
Vol 14 (17) ◽  
pp. 4962
Author(s):  
Wojciech Radosz ◽  
Grzegorz Pawlik ◽  
Antoni C. Mituś
Keyword(s):  
Monte Carlo ◽  
Glass Transition ◽  
Polymer System ◽  
Time Interval ◽  
Kinetic Properties ◽  
Physical Picture ◽  
Starting Point ◽  
Bond Fluctuation ◽  
Fluctuation Model

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.

Dynamics of Polymer Melts above the Glass Transition:  Monte Carlo Studies of the Bond Fluctuation Model

1997 ◽  
Vol 30 (10) ◽  
pp. 3075-3085 ◽  
Author(s):  
K. Okun ◽  
M. Wolfgardt ◽  
J. Baschnagel ◽  
K. Binder
Keyword(s):  
Monte Carlo ◽  
Glass Transition ◽  
Polymer Melts ◽  
Monte Carlo Studies ◽  
Bond Fluctuation ◽  
Fluctuation Model

On the kinetics of nematic ordering in solutions of semiflexible macromolecules: a Monte Carlo simulation

e-Polymers ◽  
2003 ◽  
Vol 3 (1) ◽  
Author(s):  
Mikhail R. Stukan ◽  
Viktor A. Ivanov ◽  
Marcus Müller ◽  
Wolfgang Paul ◽  
Kurt Binder
Keyword(s):  
Monte Carlo ◽  
Liquid Crystalline ◽  
Persistence Length ◽  
Grand Canonical Monte Carlo ◽  
Solvent Quality ◽  
Nematic Ordering ◽  
Bond Fluctuation ◽  
Kinetics Of ◽  
Grand Canonical ◽  
Fluctuation Model

Abstract The occurrence of nematic liquid-crystalline ordering in semidilute and concentrated solutions of semiflexible macromolecules has been studied by means of grand canonical Monte Carlo computer simulations using the bond fluctuation model and the configurational bias scheme. Chain length was equal to 20 monomer units, while the persistence length was about 5 monomer units. We used an intramolecular stiffness potential depending on the angle between successive bonds along the chain and on the bond length, and an attractive interaction between monomer units to model variable solvent quality. We have monitored the processes of appearance and destruction of monodomain and multidomain nematic configurations. Our findings are that the first stages of both the ordering and disordering processes occur upon sufficient oversaturation through the spinodal ordering scenario. Possible screening of nucleation processes and the applicability of our model to real kinetics are discussed. Results of our simulations are visualized in six movies.

scholarly journals The Persistence Length of Semiflexible Polymers in Lattice Monte Carlo Simulations

Polymers ◽  
2019 ◽  
Vol 11 (2) ◽  
pp. 295 ◽  
Author(s):  
Jing-Zi Zhang ◽  
Xiang-Yao Peng ◽  
Shan Liu ◽  
Bang-Ping Jiang ◽  
Shi-Chen Ji ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Persistence Length ◽  
Semiflexible Polymers ◽  
Lattice Monte Carlo ◽  
Chain Stiffness ◽  
Theoretical Predictions ◽  
Bond Fluctuation ◽  
The Relationship ◽  
Fluctuation Model

While applying computer simulations to study semiflexible polymers, it is a primary task to determine the persistence length that characterizes the chain stiffness. One frequently asked question concerns the relationship between persistence length and the bending constant of applied bending potential. In this paper, theoretical persistence lengths of polymers with two different bending potentials were analyzed and examined by using lattice Monte Carlo simulations. We found that the persistence length was consistent with theoretical predictions only in bond fluctuation model with cosine squared angle potential. The reason for this is that the theoretical persistence length is calculated according to a continuous bond angle, which is discrete in lattice simulations. In lattice simulations, the theoretical persistence length is larger than that in continuous simulations.

Statics and Dynamics of Bidisperse Polymer Melts:  A Monte Carlo Study of the Bond-Fluctuation Model

1998 ◽  
Vol 31 (12) ◽  
pp. 3856-3867 ◽  
Author(s):  
J. Baschnagel ◽  
W. Paul ◽  
V. Tries ◽  
K. Binder
Keyword(s):  
Monte Carlo ◽  
Polymer Melts ◽  
Monte Carlo Study ◽  
Statics And Dynamics ◽  
Bond Fluctuation ◽  
Fluctuation Model

Adsorption of “soft” spherical particles onto sinusoidally-corrugated substrates

Soft Matter ◽  
2014 ◽  
Vol 10 (38) ◽  
pp. 7452-7458 ◽  
Author(s):  
Phillip K. Schoch ◽  
Jan Genzer
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Spherical Particles ◽  
Bond Fluctuation ◽  
Fluctuation Model ◽  
Simulation Scheme

We utilize a Monte Carlo simulation scheme based on the bond fluctuation model to simulate settlement of “soft” adhesive particles onto sinusoidally-corrugated substrates.

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