Conformation simulation of polymer chain with SAW module

yunzhi chen; Tianyi Guan; Yujing Wang; Tianyi Zong

doi:10.1117/12.2628094

22 April 2022 Conformation simulation of polymer chain with SAW module

yunzhi chen, Tianyi Guan, Yujing Wang, Tianyi Zong

Proceedings Volume 12163, International Conference on Statistics, Applied Mathematics, and Computing Science (CSAMCS 2021); 121634B (2022) https://doi.org/10.1117/12.2628094
Event: International Conference on Statistics, Applied Mathematics, and Computing Science (CSAMCS 2021), 2021, Nanjing, China

Abstract

The formation and conformation of linear polymer chains are comprehensively considered as a complicated problem due to the rotation of chemical bonds and the rise and fall of bond length between atoms. In order to simulate polymer chains properly, the Mont-Carlo method is adopted by massive researchers. Generally, the formation can be conducted through on-lattice SAW (self-avoiding random walk) and off-lattice SAW walk. The on-lattice walk, though owning great similarity with real polymer chains on a general perspective and is simple to realize, has some overt drawbacks as it differs from the real polymer chain in the microscopic perspective and is limited by the lattice/cube. The off-lattice walk, on the other hand, performs much better in presenting idealized polymer chains as it can embody different bond-angles and the rise and fall of bond length. The paper conducts the formation of linear polymer chains of both on-lattice SAW module and off-lattice SAW module through the Java language, and present the visualization of it under both 2D and 3D condition. The mean square end-to-end distance is involved to verify the reasonability of each method and how it performs in interpreting the conformation of real polymer chains. Those performances enable further applications of on-lattice and off-lattice walk model in realistic problem and prospective research.

Citation Download Citation

yunzhi chen, Tianyi Guan, Yujing Wang, and Tianyi Zong "Conformation simulation of polymer chain with SAW module", Proc. SPIE 12163, International Conference on Statistics, Applied Mathematics, and Computing Science (CSAMCS 2021), 121634B (22 April 2022); https://doi.org/10.1117/12.2628094

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KEYWORDS

Polymers

3D modeling

Monte Carlo methods

Motion models

Computer simulations

Computing systems

Image processing

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