scholarly journals Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy

2018 ◽  
Vol 20 (18) ◽  
pp. 12979-12985 ◽  
Author(s):  
Tatsuhiko Ohto ◽  
Hirokazu Tada ◽  
Yuki Nagata
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Ab Initio ◽  
Hexagonal Boron Nitride ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Structure And Dynamics ◽  
Sum Frequency Generation Spectroscopy ◽  
Frequency Generation ◽  
Dynamics Simulations

We simulate sum-frequency generation (SFG) spectra of isotopically diluted water at the water–graphene and water–hexagonal boron-nitride (hBN) sheet interfaces, using ab initio molecular 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.

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