Molecular mechanism of charge inversion revealed by polar orientation of interfacial water molecules: A heterodyne-detected vibrational sum frequency generation study

2018 ◽  
Vol 149 (2) ◽  
pp. 024703 ◽  
Author(s):  
Matthew M. Sartin ◽  
Woongmo Sung ◽  
Satoshi Nihonyanagi ◽  
Tahei Tahara
Keyword(s):  
Molecular Mechanism ◽  
Sum Frequency Generation ◽  
Water Molecules ◽  
Interfacial Water ◽  
Charge Inversion ◽  
Sum Frequency ◽  
Polar Orientation ◽  
Frequency Generation

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

2018 ◽  
Author(s):  
Daniel R. Moberg ◽  
Shelby C. Straight ◽  
Francesco Paesani
Keyword(s):  
Temperature Dependence ◽  
Low Frequency ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Sum Frequency Generation ◽  
Water Molecules ◽  
Water Interface ◽  
Sum Frequency ◽  
Air Water Interface ◽  
Frequency Generation

<div> <div> <div> <p>The temperature dependence of the vibrational sum-frequency generation (vSFG) spectra of the the air/water interface is investigated using many-body molecular dynamics (MB-MD) simulations performed with the MB-pol potential energy function. The total vSFG spectra calculated for different polarization combinations are then analyzed in terms of molecular auto-correlation and cross-correlation contributions. To provide molecular-level insights into interfacial hydrogen-bonding topologies, which give rise to specific spectroscopic features, the vSFG spectra are further investigated by separating contributions associated with water molecules donating 0, 1, or 2 hydrogen bonds to neighboring water molecules. This analysis suggests that the low frequency shoulder of the free OH peak which appears at ∼3600 cm−1 is primarily due to intermolecular couplings between both singly and doubly hydrogen-bonded molecules. </p> </div> </div> </div>

The structure of a lanthanide complex at an extractant/water interface studied using heterodyne-detected vibrational sum frequency generation

2018 ◽  
Vol 20 (4) ◽  
pp. 2809-2813 ◽  
Author(s):  
Ryoji Kusaka ◽  
Masayuki Watanabe
Keyword(s):  
Lanthanide Complex ◽  
Sum Frequency Generation ◽  
Water Molecules ◽  
Water Interface ◽  
Lower Side ◽  
Sum Frequency ◽  
Frequency Generation

Eu3+ at an extractant/water interface is bound to extractants from the upper side and to water molecules from the lower side, and forms a unique interfacial complex.

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>

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