State Transitions and Crystalline Structures of a Single Polyethylene Chain: MD Simulations

Autor:	Shengming Jiang, Yuyuan Lu, Chuanfu Luo
Rok vydání:	2022
Předmět:	Polyethylene Molecular Conformation Materials Chemistry Molecular Dynamics Simulation Physical and Theoretical Chemistry Crystallization Phase Transition Surfaces Coatings and Films
Zdroj:	The Journal of Physical Chemistry B. 126:964-975
ISSN:	1520-5207 1520-6106
DOI:	10.1021/acs.jpcb.1c09471
Popis:	The structures of a single polyethylene chain were investigated using all-atom molecular dynamics simulations with a series of cutoff distances. We found that a long single chain with a short cutoff distance undergoes coil, globule, and crystal states during a continuous cooling process. The globule state vanishes for short chains less than a certain length where there is large conformational fluctuation. A tight-folding model was applied to analyze the folded structures, and the re-entry modes show that a shorter chain prefers the nearest folding while a longer one prefers the second or third nearest folding. Our results show that a single polyethylene chain can exhibit condensed phenomena of state transitions, which could be heuristic for single-chain physics and polymer crystallization.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f04d05e98cf29507e6097cbfea69bb9a https://doi.org/10.1021/acs.jpcb.1c09471 Zobrazit plný text záznamu