Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al2O3(0001) and (112̅0) Interfaces

2018 ◽  
Vol 122 (37) ◽  
pp. 21284-21294 ◽  
Author(s):  
Mark DelloStritto ◽  
Stefan M. Piontek ◽  
Michael L. Klein ◽  
Eric Borguet
Keyword(s):  
Ab Initio ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Ab Initio Simulations ◽  
Frequency Generation

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.

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>

Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols

2018 ◽  
Author(s):  
Sandeep K. Reddy ◽  
Raphael Thiraux ◽  
Bethany A. Wellen Rudd ◽  
Lu Lin ◽  
Tehseen Adel ◽  
...  
Keyword(s):  
Single Layer ◽  
Sum Frequency Generation ◽  
Second Order ◽  
Interfacial Structure ◽  
Sea Spray ◽  
Third Order ◽  
Systematic Analysis ◽  
Sum Frequency ◽  
Structure Of Water ◽  
Frequency Generation

Vibrational sum-frequency generation (vSFG) spectroscopy is used to determine the molecular structure of water at the interface of palmitic acid monolayers. Both measured and calculated spectra display speci c features due to third-order contributions to the vSFG response which are associated with nite interfacial electric potentials. We demonstrate that theoretical modeling enables to separate the third-order contributions, thus allowing for a systematic analysis of the strictly surface-sensitive, second-order component of the vSFG response. This study provides fundamental, molecular-level insights into the interfacial structure of water in a neutral surfactant system with relevance to single layer bio-membranes and environmentally relevant sea-spray aerosols. These results emphasize the key role that computer simulations can play in interpreting vSFG spectra and revealing microscopic details of water at complex interfaces, which can be difficult to extract from experiments due to the mixing of second-order, surface-sensitive and third-order, bulk-dependent contributions to the vSFG response.

Sum Frequency Generation Vibrational Spectroscopy of 1,3-Butadiene Hydrogenation on 4 nm Pt@SiO2, Pd@SiO2, and Rh@SiO2 Core–Shell Catalysts

Nano Letters ◽  
2014 ◽  
Vol 15 (1) ◽  
pp. 39-44 ◽  
Author(s):  
James M. Krier ◽  
William D. Michalak ◽  
Xiaojun Cai ◽  
Lindsay Carl ◽  
Kyriakos Komvopoulos ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Sum Frequency Generation ◽  
Core Shell ◽  
Sum Frequency ◽  
Frequency Generation ◽  
Butadiene Hydrogenation
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