“Up” versus “down” alignment and hydration structures of solutes at the air/water interface revealed by heterodyne-detected electronic sum frequency generation with classical molecular dynamics simulation

2011 ◽  
Vol 135 (19) ◽  
pp. 194705 ◽  
Author(s):  
Sudip Kumar Mondal ◽  
Achintya Kundu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Sum Frequency Generation ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Sum Frequency ◽  
Classical Molecular Dynamics ◽  
Air Water Interface ◽  
Frequency Generation

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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