Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water

2018 ◽  
Vol 20 (5) ◽  
pp. 3040-3053 ◽  
Author(s):  
Tatsuya Joutsuka ◽  
Tomonori Hirano ◽  
Michiel Sprik ◽  
Akihiro Morita
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
Md Simulations ◽  
Sum Frequency Generation ◽  
Third Order ◽  
Sum Frequency ◽  
Frequency Generation ◽  
Order Susceptibility

χ(2) and χ(3) at charged interfaces in SFG spectroscopy are distinctively calculated using MD 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.

scholarly journals Electronically resonant third-order sum frequency generation spectroscopy using a nanosecond white-light supercontinuum

2014 ◽  
Vol 22 (9) ◽  
pp. 10416 ◽  
Author(s):  
Hiroki Segawa ◽  
Naoki Fukutake ◽  
Philippe Leproux ◽  
Vincent Couderc ◽  
Takeaki Ozawa ◽  
...  
Keyword(s):  
White Light ◽  
Sum Frequency Generation ◽  
Third Order ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Frequency Generation

scholarly journals High-resolution infrared imaging of biological samples with third-order sum-frequency generation microscopy

2018 ◽  
Vol 9 (10) ◽  
pp. 4807 ◽  
Author(s):  
Adam M. Hanninen ◽  
Richard C. Prince ◽  
Raul Ramos ◽  
Maksim V. Plikus ◽  
Eric O. Potma
Keyword(s):  
High Resolution ◽  
Biological Samples ◽  
Infrared Imaging ◽  
Sum Frequency Generation ◽  
Third Order ◽  
Sum Frequency ◽  
Frequency Generation

Sum-frequency generation analyses of the structure of water at amphoteric SAM–liquid water interfaces

2014 ◽  
Vol 121 ◽  
pp. 264-269 ◽  
Author(s):  
Kouji Nomura ◽  
Tadashi Nakaji-Hirabayashi ◽  
Makoto Gemmei-Ide ◽  
Hiromi Kitano ◽  
Hidenori Noguchi ◽  
...  
Keyword(s):  
Liquid Water ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Structure Of Water ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document