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...

scholarly journals Structure and sum-frequency generation spectra of water on uncharged Q4 silica surfaces: a molecular dynamics study

2020 ◽  
Vol 22 (4) ◽  
pp. 2033-2045 ◽  
Author(s):  
Konstantin S. Smirnov
Keyword(s):  
Molecular Dynamics ◽  
Vibrational Spectrum ◽  
Molecular Dynamics Simulations ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Silica Surfaces ◽  
Frequency Generation ◽  
Dynamics Simulations ◽  
The Relationship ◽  
Shed Light

Molecular dynamics simulations shed light on the relationship between the structure and sum-frequency generation vibrational spectrum of water on uncharged Q4 surfaces of different affinity for water.

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.

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