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

J Phys Chem B. 2022 Feb 3;126(4):964-975. doi: 10.1021/acs.jpcb.1c09471. Epub 2022 Jan 25.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallization
  • Molecular Conformation
  • Molecular Dynamics Simulation*
  • Phase Transition
  • Polyethylene*

Substances

  • Polyethylene