Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface

2005 ◽  
Vol 127 (42) ◽  
pp. 14804-14816 ◽  
Author(s):  
Seung Soon Jang ◽  
Yun Hee Jang ◽  
Yong-Hoon Kim ◽  
William A. Goddard ◽  
Jang Wook Choi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Langmuir Monolayers ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Air Water Interface

Structure at the air/water interface in the presence of phenol: a study using heterodyne-detected vibrational sum frequency generation and molecular dynamics simulation

2018 ◽  
Vol 20 (5) ◽  
pp. 3002-3009 ◽  
Author(s):  
Ryoji Kusaka ◽  
Tatsuya Ishiyama ◽  
Satoshi Nihonyanagi ◽  
Akihiro Morita ◽  
Tahei Tahara
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Organic Molecule ◽  
Sum Frequency Generation ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Sum Frequency ◽  
Bonding Structure ◽  
Air Water Interface

A simple, neutral organic molecule, phenol, forms a specific hydrogen-bonding structure with water at the air/water interface.

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