scholarly journals Dependence of Sum Frequency Generation (SFG) Spectral Features on the Mesoscale Arrangement of SFG-Active Crystalline Domains Interspersed in SFG-Inactive Matrix: A Case Study with Cellulose in Uniaxially Aligned Control Samples and Alkali-Treated Secondary Cell Walls of Plants

2017 ◽  
Vol 121 (18) ◽  
pp. 10249-10257 ◽  
Author(s):  
Mohamadamin Makarem ◽  
Daisuke Sawada ◽  
Hugh M. O’Neill ◽  
Christopher M. Lee ◽  
Kabindra Kafle ◽  
...  
2011 ◽  
Vol 12 (7) ◽  
pp. 2434-2439 ◽  
Author(s):  
Anna L. Barnette ◽  
Laura C. Bradley ◽  
Brandon D. Veres ◽  
Edward P. Schreiner ◽  
Yong Bum Park ◽  
...  

2011 ◽  
Vol 135 (22) ◽  
pp. 224701 ◽  
Author(s):  
Alex G. F. de Beer ◽  
Jean-Sebastièn Samson ◽  
Wei Hua ◽  
Zishuai Huang ◽  
Xiangke Chen ◽  
...  

2018 ◽  
Vol 122 (19) ◽  
pp. 5006-5019 ◽  
Author(s):  
Shixin Huang ◽  
Mohamadamin Makarem ◽  
Sarah N. Kiemle ◽  
Hossein Hamedi ◽  
Moujhuri Sau ◽  
...  

2018 ◽  
Author(s):  
Daniel R. Moberg ◽  
Shelby C. Straight ◽  
Francesco Paesani

<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>


Sign in / Sign up

Export Citation Format

Share Document