scholarly journals Probabilistic Approach to the Length-Scale Dependence of the Effect of Water Hydrogen Bonding on Hydrophobic Hydration

2013 ◽  
Vol 117 (23) ◽  
pp. 7015-7025 ◽  
Author(s):  
Y. S. Djikaev ◽  
E. Ruckenstein
Keyword(s):  
Hydrogen Bonding ◽  
Probabilistic Approach ◽  
Hydrophobic Hydration ◽  
Scale Dependence ◽  
Length Scale ◽  
Effect Of Water ◽  
Water Hydrogen

scholarly journals Origin of hydrophobicity and enhanced water hydrogen bond strength near purely hydrophobic solutes

2016 ◽  
Vol 114 (2) ◽  
pp. 322-327 ◽  
Author(s):  
Joze Grdadolnik ◽  
Franci Merzel ◽  
Franc Avbelj
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Hydrophobic Hydration ◽  
Bulk Water ◽  
Water Molecules ◽  
Classical View ◽  
Fundamental Level ◽  
Hydrophobic Solute ◽  
Hydrophobic Solutes ◽  
Water Hydrogen

Hydrophobicity plays an important role in numerous physicochemical processes from the process of dissolution in water to protein folding, but its origin at the fundamental level is still unclear. The classical view of hydrophobic hydration is that, in the presence of a hydrophobic solute, water forms transient microscopic “icebergs” arising from strengthened water hydrogen bonding, but there is no experimental evidence for enhanced hydrogen bonding and/or icebergs in such solutions. Here, we have used the redshifts and line shapes of the isotopically decoupled IR oxygen–deuterium (O-D) stretching mode of HDO water near small purely hydrophobic solutes (methane, ethane, krypton, and xenon) to study hydrophobicity at the most fundamental level. We present unequivocal and model-free experimental proof for the presence of strengthened water hydrogen bonds near four hydrophobic solutes, matching those in ice and clathrates. The water molecules involved in the enhanced hydrogen bonds display extensive structural ordering resembling that in clathrates. The number of ice-like hydrogen bonds is 10–15 per methane molecule. Ab initio molecular dynamics simulations have confirmed that water molecules in the vicinity of methane form stronger, more numerous, and more tetrahedrally oriented hydrogen bonds than those in bulk water and that their mobility is restricted. We show the absence of intercalating water molecules that cause the electrostatic screening (shielding) of hydrogen bonds in bulk water as the critical element for the enhanced hydrogen bonding around a hydrophobic solute. Our results confirm the classical view of hydrophobic hydration.

A Study on Length Scale Effects on Indentation Delamination of Thin Films

2004 ◽  
Author(s):  
W. Li ◽  
S. Qu ◽  
T. Siegmund ◽  
Y. Huang
Keyword(s):  
Plastic Deformation ◽  
Strain Gradient ◽  
Cohesive Zone ◽  
Cohesive Zone Model ◽  
Scale Effects ◽  
Scale Dependence ◽  
Zone Model ◽  
Length Scale ◽  
Gradient Plasticity ◽  
Elastic Substrates

Simulations of indentation delamination of ductile films on elastic substrates are performed. A cohesive zone model accounts for initiation and growth of interface delaminations and a strain gradient plasticity framework for the length scale dependence of plastic deformation. With the cohesive zone model and the strain gradient formulation two length scales are introduced in to the analysis.

Length-Scale Dependence of Hydration Free Energy: Effect of Solute Charge

2011 ◽  
Vol 145 (2) ◽  
pp. 253-264 ◽  
Author(s):  
Jihang Wang ◽  
Dusan Bratko ◽  
Alenka Luzar
Keyword(s):  
Free Energy ◽  
Scale Dependence ◽  
Length Scale ◽  
Hydration Free Energy ◽  
Energy Effect

scholarly journals Temperature and length scale dependence of solvophobic solvation in a single-site water-like liquid

2013 ◽  
Vol 138 (6) ◽  
pp. 064506 ◽  
Author(s):  
John R. Dowdle ◽  
Sergey V. Buldyrev ◽  
H. Eugene Stanley ◽  
Pablo G. Debenedetti ◽  
Peter J. Rossky
Keyword(s):  
Scale Dependence ◽  
Single Site ◽  
Length Scale ◽  
Site Water
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