Surface Structure of Methanol/Water Solutions via Sum Frequency Orientational Analysis and Molecular Dynamics Simulation

2015 ◽  
Vol 119 (18) ◽  
pp. 9879-9889 ◽  
Author(s):  
Takashi Ishihara ◽  
Tatsuya Ishiyama ◽  
Akihiro Morita
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Structure ◽  
Dynamics Simulation ◽  
Water Solutions ◽  
Sum Frequency

Comment on “Bi-layering at ionic liquid surfaces: a sum – frequency generation vibrational spectroscopy – and molecular dynamics simulation-based study” by T. Iwahashi, T. Ishiyama, Y. Sakai, A. Morita, D. Kim and Y. Ouchi, Phys. Chem. Chem. Phys., 2020, 22, 12565

2021 ◽  
Author(s):  
Moshe Deutsch ◽  
Olaf M. Magnussen ◽  
Julia Haddad ◽  
Diego Pontoni ◽  
Bridget M. Murphy ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Surface Structure ◽  
Chem Phys ◽  
Dynamics Simulation ◽  
X Ray ◽  
Sum Frequency ◽  
Simulation Based ◽  
Phys Chem Chem Phys

Serious discrepancies are demonstrated between the proposed mono/bilayer surface structure and X-ray measurements, which rather support a depth-decaying multilayer surface structure.

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