2024-03-28T11:37:56Z
https://nagoya.repo.nii.ac.jp/oai
oai:nagoya.repo.nii.ac.jp:00024922
2023-01-16T04:15:30Z
320:321:322
Analysis of shear viscosity and viscoelastic relaxation of liquid methanol based on molecular dynamics simulation and mode-coupling theory
Yamaguchi, Tsuyoshi
74230
Faraone, Antonio
74231
The role of the prepeak structure of liquid methanol in determining its shear viscosity was studied by means of molecular dynamics (MD) simulation and mode-coupling theory (MCT). The autocorrelation function of the shear stress and the intermediate scattering functions at both the prepeak and the main peak were calculated from the MD trajectories. Their comparison based on MCT suggests that the viscoelastic relaxation in the ps regime is affected by the slow structural dynamics at the prepeak. On the other hand, the MCT for molecular liquids based on the interaction-site model (site-site MCT) fails to describe the coupling between the prepeak dynamics and shear stress. The direct evaluation of the coupling between the two-body density and the shear stress reveals that the viscoelastic relaxation is actually affected by the prepeak dynamics, although the coupling is not captured by the site-site MCT. The site-site MCT works well for a model methanol without partial charges, suggesting that the failure of the site-site MCT originates from the existence of a hydrogen-bonding network structure.
journal article
AIP Publishing
2017-06-28
application/pdf
Journal of Chemical Physics
24
146
244506
244506
http://doi.org/10.1063/1.4990408
http://hdl.handle.net/2237/27144
0021-9606
https://nagoya.repo.nii.ac.jp/record/24922/files/1.4990408.pdf
eng
https://doi.org/10.1063/1.4990408
Copyright 2017 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (Journal of Chemical Physics. v.146, n.24, 2017, p.244506) and may be found at (http://doi.org/10.1063/1.4990408).