Molecular Orientation at the Squalene/Air Interface from Sum Frequency Generation Spectroscopy and Atomistic Modeling

2021 ◽  
Author(s):  
Michael von Domaros ◽  
Yangdongling Liu ◽  
Jana L. Butman ◽  
Eva Perlt ◽  
Franz M. Geiger ◽  
...  
Keyword(s):  
Molecular Orientation ◽  
Sum Frequency Generation ◽  
Atomistic Modeling ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Air Interface ◽  
Frequency Generation

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.

Molecular Orientation of Asphaltenes and PAH Model Compounds in Langmuir−Blodgett Films Using Sum Frequency Generation Spectroscopy

Langmuir ◽  
2011 ◽  
Vol 27 (10) ◽  
pp. 6049-6058 ◽  
Author(s):  
A. Ballard Andrews ◽  
Arthur McClelland ◽  
Oona Korkeila ◽  
Alexander Demidov ◽  
Amber Krummel ◽  
...  
Keyword(s):  
Molecular Orientation ◽  
Sum Frequency Generation ◽  
Model Compounds ◽  
Sum Frequency ◽  
Langmuir Blodgett ◽  
Sum Frequency Generation Spectroscopy ◽  
Langmuir Blodgett Films ◽  
Frequency Generation

scholarly journals The surface roughness, but not the water molecular orientation varies with temperature at the water–air interface

2015 ◽  
Vol 17 (36) ◽  
pp. 23559-23564 ◽  
Author(s):  
Yuki Nagata ◽  
Taisuke Hasegawa ◽  
Ellen H. G. Backus ◽  
Kota Usui ◽  
Seiji Yoshimune ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Surface Roughness ◽  
Temperature Dependence ◽  
Molecular Orientation ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Air Interface ◽  
Frequency Generation

We examine the temperature dependence of the interfacial molecular structure at the water–air interface by combining experimental and simulated sum-frequency generation (SFG) spectroscopy.

scholarly journals De Novo Determination of Molecular Orientation at Interfaces through Multimode Polarization-Dependent Sum-Frequency Generation Spectroscopy

2021 ◽  
Author(s):  
Chun-Chieh Yu ◽  
Sho Imoto ◽  
Takakazu Seki ◽  
Kuo-Yang Chiang ◽  
Shumei Sun ◽  
...  
Keyword(s):  
Formic Acid ◽  
Molecular Orientation ◽  
Sum Frequency Generation ◽  
Ab Initio Molecular Dynamics ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Analysis Scheme ◽  
Orientational Distribution ◽  
Frequency Generation

Many essential processes occur at soft interfaces, from chemical reactions on aqueous aerosols in the atmosphere to biochemical recognition and binding at the surface of cell membranes. The spatial arrangement of molecules specifically at these interfaces is crucial for many of such processes. The accurate determination of the interfacial molecular orientation has been challenging due to the low number of molecules at interfaces and the ambiguity of their orientational distribution. Here, we combine phase- and polarization-resolved sum-frequency generation spectroscopy to obtain the molecular orientation at the interface. We extend an exponentially decaying orientational distribution to multiple dimensions, which, in conjunction with multiple SFG data sets obtained from the different vibrational modes, allows us to determine molecular orientation. We apply this new approach to formic acid molecules at the air-water interface. The inferred orientation of formic acid agrees very well with ab initio molecular dynamics data. The phase-resolved SFG multimode analysis scheme using the multi-dimensional orientational distribution thus provides a universal approach for obtaining the interfacial molecular orientation.

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