Simulation study on the structural and dynamic properties of ethanol confined in nanochannels

The structural and dynamic properties of ethanol molecules in nanochannels of various diameters have been studied using molecular dynamics simulations

Xiuting Chen; Jianzhuo Zhu; Chao Xu; Qiuming Peng; Xingyuan Li; Jiguo Su

2020

Scholarcy highlights

  • The structural and dynamic properties of ethanol molecules in nanochannels of various diameters have been studied using molecular dynamics simulations
  • The non-monotonic dependence of the diffusion rate on the Single-walled carbon nanotubes diameter may be related to multiple factors, such as hydrogen-bonding properties, ethanol–tube interactions, reorientation properties, etc
  • Simulation study on the structural and dynamic properties of ethanol confined in nanochannels

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