Molecular dynamics simulations of surface-specific bonding of the hydrogen network of water: A solution to the low sum-frequency spectra

2012 ◽  
Vol 86 (3) ◽  
Author(s):  
Tatsuya Ishiyama ◽  
Hideaki Takahashi ◽  
Akihiro Morita
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Frequency Spectra ◽  
Sum Frequency ◽  
Hydrogen Network ◽  
Dynamics Simulations

The study of polythiophene/water interfaces by sum-frequency generation spectroscopy and molecular dynamics simulations

2015 ◽  
Vol 3 (31) ◽  
pp. 6429-6438 ◽  
Author(s):  
S. Bellani ◽  
M. Porro ◽  
C. Caddeo ◽  
M. I. Saba ◽  
P. B. Miranda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orientation ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Frequency Generation ◽  
Dynamics Simulations

Polythiophene/water interfaces are investigated by sum frequency generation spectroscopy and molecular dynamics simulations, showing a preferential edge-on molecular orientation.

scholarly journals Structure and sum-frequency generation spectra of water on neutral hydroxylated silica surfaces

2021 ◽  
Author(s):  
Konstantin S. Smirnov
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Structural Organization ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Silica Surfaces ◽  
Classical Molecular Dynamics ◽  
Neat Water ◽  
Dynamics Simulations

Structural organization and VSFG spectra of water on crystalline and amorphous neutral silica surfaces were investigated by classical molecular dynamics simulations. The liquid phase was represented with a neat water...

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