Monte Carlo Studies of Configurational and Thermodynamic Properties of Self‐Interacting Linear Polymer Chains

1968 ◽  
Vol 49 (2) ◽  
pp. 648-665 ◽  
Author(s):  
Jacob Mazur ◽  
Frank L. McCrackin
Keyword(s):  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Polymer Chains ◽  
Linear Polymer ◽  
Monte Carlo Studies

Fractional Brownian modeled linear polymer chains with one dimensional Metropolis Monte Carlo simulation

2015 ◽  
Vol 36 ◽  
pp. 1560017
Author(s):  
J. P. B. Sambo ◽  
B. V. Gemao ◽  
J. B. Bornales
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Probability Distribution ◽  
Numerical Data ◽  
Polymer Chains ◽  
Linear Polymer ◽  
Hurst Parameter ◽  
Metropolis Monte Carlo ◽  
End Distance ◽  
Good Agreement

The scaling expression for fractional Brownian modeled linear polymer chains was obtained both theoretically and numerically. Through the probability distribution of fractional Brownian paths, the scaling was found out to be 〈R2〉 ~ N2H, where R is the end-to-end distance of the polymer chain, N is the number of monomer units and H is the Hurst parameter. Numerical data was generated through the use of Monte Carlo simulation implementing the Metropolis algorithm. Results show good agreement between numerical and theoretical scaling constants after some parameter optimization. The probability distribution confirmed the Gaussian nature of fractional Brownian motion and the behavior is not affected by varying values of the Hurst parameter and of the number of monomer units.

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.

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