Off-Lattice Markov Chain Monte Carlo Simulations of Mechanically Driven Polymers

Autor:	Ding, Lijie, Tung, Chi-Huan, Sumpter, Bobby G., Chen, Wei-Ren, Do, Changwoo
Rok vydání:	2024
Předmět:	Condensed Matter - Soft Condensed Matter Condensed Matter - Materials Science 82D60 82M31
Druh dokumentu:	Working Paper
Popis:	We develop off-lattice simulations of semiflexible polymer chains subjected to applied mechanical forces using Markov Chain Monte Carlo. Our approach models the polymer as a chain of fixed-length bonds, with configurations updated through adaptive non-local Monte Carlo moves. This proposed method enables precise calculation of a polymer's response to a wide range of mechanical forces, which traditional on-lattice models cannot achieve. Our approach has shown excellent agreement with theoretical predictions of persistence length and end-to-end distance in quiescent states, as well as stretching distances under tension. Moreover, our model eliminates the orientational bias present in on-lattice models, which significantly impacts calculations such as the scattering function, a crucial technique for revealing polymer conformation. Comment: 16 pages, 7 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2409.15223 Zobrazit plný text záznamu View this record from Arxiv