A new off‐lattice Monte Carlo model for polymers: A comparison of static and dynamic properties with the bond‐fluctuation model and application to random media

1993 ◽  
Vol 98 (8) ◽  
pp. 6526-6539 ◽  
Author(s):  
Ivo Gerroff ◽  
Andrey Milchev ◽  
Kurt Binder ◽  
Wolfgang Paul
Keyword(s):  
Monte Carlo ◽  
Random Media ◽  
Dynamic Properties ◽  
Monte Carlo Model ◽  
Lattice Monte Carlo ◽  
Bond Fluctuation ◽  
Fluctuation Model

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.

Lattice Monte Carlo model of SiO x layers

2008 ◽  
Vol 3 (5-6) ◽  
pp. 368-377 ◽  
Author(s):  
A. V. Zverev ◽  
I. G. Neizvestnyi ◽  
N. L. Shwartz ◽  
Z. Sh. Yanovitskaya
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Model ◽  
Lattice Monte Carlo

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

Materials ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1454
Author(s):  
Antoni C. Mitus ◽  
Marina Saphiannikova ◽  
Wojciech Radosz ◽  
Vladimir Toshchevikov ◽  
Grzegorz Pawlik
Keyword(s):  
Monte Carlo ◽  
Nonlinear Optical ◽  
A Priori ◽  
Monte Carlo Model ◽  
Polymer Chains ◽  
Three Dimensions ◽  
Scale Free ◽  
Monte Carlo Studies ◽  
Two Wave Mixing ◽  
Bond Fluctuation

We review the results of Monte Carlo studies of chosen nonlinear optical effects in host-guest systems, using methods based on the bond-fluctuation model (BFM) for a polymer matrix. In particular, we simulate the inscription of various types of diffraction gratings in degenerate two wave mixing (DTWM) experiments (surface relief gratings (SRG), gratings in polymers doped with azo-dye molecules and gratings in biopolymers), poling effects (electric field poling of dipolar molecules and all-optical poling) and photomechanical effect. All these processes are characterized in terms of parameters measured in experiments, such as diffraction efficiency, nonlinear susceptibilities, density profiles or loading parameters. Local free volume in the BFM matrix, characterized by probabilistic distributions and correlation functions, displays a complex mosaic-like structure of scale-free clusters, which are thought to be responsible for heterogeneous dynamics of nonlinear optical processes. The photoinduced dynamics of single azopolymer chains, studied in two and three dimensions, displays complex sub-diffusive, diffusive and super-diffusive dynamical regimes. A directly related mathematical model of SRG inscription, based on the continuous time random walk (CTRW) formalism, is formulated and studied. Theoretical part of the review is devoted to the justification of the a priori assumptions made in the BFM modeling of photoinduced motion of the azo-polymer chains.

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.

Bond fluctuation model of polymers in random media

1998 ◽  
Vol 109 (16) ◽  
pp. 7011-7016 ◽  
Author(s):  
Arti Dua ◽  
Binny J. Cherayil
Keyword(s):  
Random Media ◽  
Bond Fluctuation ◽  
Fluctuation Model
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