Interfacial Water Structure at Surfactant Concentrations below and above the Critical Micelle Concentration as Revealed by Sum Frequency Generation Vibrational Spectroscopy

2015 ◽  
Vol 119 (27) ◽  
pp. 15477-15481 ◽  
Author(s):  
Khoi Tan Nguyen ◽  
Anh V. Nguyen ◽  
Geoffrey M. Evans
Keyword(s):  
Critical Micelle Concentration ◽  
Vibrational Spectroscopy ◽  
Water Structure ◽  
Sum Frequency Generation ◽  
Interfacial Water ◽  
Sum Frequency ◽  
Frequency Generation ◽  
Interfacial Water Structure

scholarly journals Water Structure at the Interface of Alcohol Monolayers as Predicted by Computational Vibrational Sum-Frequency Generation Spectroscopy

2018 ◽  
Author(s):  
Daniel R. Moberg ◽  
Qin Li ◽  
Sandeep K. Reddy ◽  
Francesco Paesani
Keyword(s):  
Alkyl Chain ◽  
Force Fields ◽  
Water Structure ◽  
Sum Frequency Generation ◽  
Interfacial Water ◽  
Sum Frequency ◽  
Frequency Generation ◽  
Computational Spectroscopy ◽  
Dynamics Simulations ◽  
Alcohol Monolayers

<div> <div> <div> <p>In this study, we investigate the structure of water at the interface of three long-chain alcohol monolayers differing in alkyl chain length through molecular dynamics simulations combined with modeling of vibrational sum-frequency generation (vSFG) spectra. The effects of alkyl chain parity on interfacial water is examined through extensive analysis of structural properties, hydrogen bonding motifs, and spectral features. Besides providing molecular-level insights into the structure of interfacial water, this study also demonstrates that, by enabling direct comparisons with experimental vSFG spectra, computational spectroscopy may be used to test and validate force fields commonly used in biomolecular simulations. The results presented here can thus serve as benchmarks for both further investigations to characterize ice nucleation induced by alcohol monolayers and refinement of popular biomolecular force fields. </p> </div> </div> </div>

Suppressing interfacial water signals to assist the peak assignment of the N+–H stretching mode in sum frequency generation vibrational spectroscopy

2015 ◽  
Vol 17 (43) ◽  
pp. 28534-28538 ◽  
Author(s):  
Khoi Tan Nguyen ◽  
Anh V. Nguyen
Keyword(s):  
Experimental Evidence ◽  
Vibrational Spectroscopy ◽  
Sum Frequency Generation ◽  
Interfacial Water ◽  
Vibrational Modes ◽  
Sum Frequency ◽  
Backbone Amide ◽  
Peak Assignment ◽  
Frequency Generation

This study provides experimental evidence that the 3080 cm−1 peak is from the N+–H vibrations, while the 3330 cm−1 peak is not due to ammonium species but rather originates from the interfacial water vibrational modes or the backbone amide modes.

Sign in / Sign up

Export Citation Format

Share Document