Monte Carlo Simulation on the Correlations Between Shape and Size of Polymer Chains

Abstract

Abstract: The configurations of linear lattice polymer chain model were simulated by using Monte Carlo method. The correlation between chain size(measured by the square end-to-end distance R² and the square radius of gyration S²) and shape(measured by the asphericity parameter A) was studied. A positive correlation is found for any chain length, indicating that a chain configuration of small size is usually more spherical than that of a large one, vice versa. The correlation coefficients C_A,R² and C_A,S² decrease with the increase of chain length, approximately in proportional to the reciprocal of chain length n^-1. The results show that the limits of C_A,R² and C_A,S² at a large chain length are independent of the lattice model and chain sampling method, but they become large when the excluded volume among chain segments is considered.

Key words: Polymer chain, Monte Carlo simulation, Correlation coefficient

CLC Number:

O631

TrendMD:

QIAN Chang-Ji, LUO Meng-Bo, XU Jian-Min . Monte Carlo Simulation on the Correlations Between Shape and Size of Polymer Chains[J]. Chem. J. Chinese Universities, 2002, 23(11): 2172.

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Monte Carlo Simulation on the Correlations Between Shape and Size of Polymer Chains

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