Off-Lattice Markov Chain Monte Carlo Simulations of Mechanically Driven Polymers
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866916493670744064 |
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| author | Ding, Lijie Tung, Chi-Huan Sumpter, Bobby G. Chen, Wei-Ren Do, Changwoo |
| author_facet | Ding, Lijie Tung, Chi-Huan Sumpter, Bobby G. Chen, Wei-Ren Do, Changwoo |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_15223 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Off-Lattice Markov Chain Monte Carlo Simulations of Mechanically Driven Polymers Ding, Lijie Tung, Chi-Huan Sumpter, Bobby G. Chen, Wei-Ren Do, Changwoo Soft Condensed Matter Materials Science 82D60, 82M31 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. |
| title | Off-Lattice Markov Chain Monte Carlo Simulations of Mechanically Driven Polymers |
| topic | Soft Condensed Matter Materials Science 82D60, 82M31 |
| url | https://arxiv.org/abs/2409.15223 |