scholarly journals Temperature dependence of the hydrophobic hydration and interaction of simple solutes: An examination of five popular water models

2004 ◽  
Vol 120 (14) ◽  
pp. 6674-6690 ◽  
Author(s):  
Dietmar Paschek
Keyword(s):  
Temperature Dependence ◽  
Hydrophobic Hydration ◽  
Water Models

Assessing the thermodynamic signatures of hydrophobic hydration for several common water models

2010 ◽  
Vol 132 (12) ◽  
pp. 124504 ◽  
Author(s):  
Henry S. Ashbaugh ◽  
Nicholas J. Collett ◽  
Harold W. Hatch ◽  
Jennifer A. Staton
Keyword(s):  
Hydrophobic Hydration ◽  
Water Models ◽  
Thermodynamic Signatures

Size and temperature dependence of hydrocarbon solubility in concentrated aqueous solutions of urea and guanidine hydrochloride

2002 ◽  
Vol 80 (4) ◽  
pp. 388-400 ◽  
Author(s):  
Giuseppe Graziano
Keyword(s):  
Temperature Dependence ◽  
Interaction Energy ◽  
Guanidine Hydrochloride ◽  
Van Der Waals ◽  
Hydrophobic Hydration ◽  
Van Der Waals Interaction ◽  
Threshold Size ◽  
Aqueous Urea ◽  
Work Of Cavity Creation ◽  
The Difference

At 25°C, methane and ethane are more soluble in water than in 7 M aqueous urea or 4.9 M aqueous guanidine hydrochloride (GuHCl); the reverse is true for larger hydrocarbons. In addition, the hydrocarbon solubility in 7 M aqueous urea or 4.9 M aqueous GuHCl increases compared with that in water on raising the temperature in the range of 5–45°C. These experimental data have not yet been rationalized. Using a well-founded theory of hydrophobic hydration, the present analysis indicates that the transfer of hydrocarbons from water to 7 M aqueous urea or to 4.9 M aqueous GuHCl is favored by the difference in the solute–solvent van der Waals interaction energy, and contrasted by the difference in the work of cavity creation. At room temperature, on increasing the hydrocarbon size, the first contribution rises in magnitude more rapidly than the second contribution, accounting for the threshold size occurrence. Moreover, the second contribution decreases in magnitude with an increase in temperature, becoming less unfavorable, while the first contribution is practically constant in the range of 5–45°C. The different temperature dependence of the work of cavity creation in such solvent systems is due to the fact that the density of 7 M aqueous urea and 4.9 M aqueous GuHCl decreases more rapidly than that of water when raising the temperature. The relationship between the density of a liquid and the work to create a cavity in it is discussed in detail.Key words: work of cavity creation, solute-solvent van der Waals interaction energy, H-bond reorganization.

Hydrophobic hydration and pairwise hydrophobic interaction of Lennard-Jones and Mie particles in different water models

2020 ◽  
Vol 22 (8) ◽  
pp. 4758-4771 ◽  
Author(s):  
Karolina Zieba ◽  
Cezary Czaplewski ◽  
Adam Liwo ◽  
Giuseppe Graziano
Keyword(s):  
Hydrophobic Interaction ◽  
Computational Analysis ◽  
Hydrophobic Hydration ◽  
Structural Features ◽  
Large Temperature ◽  
Temperature Range ◽  
Lennard Jones ◽  
Water Models

The study provides a deep computational analysis of the thermodynamic and structural features associated with xenon hydration and its pairwise hydrophobic interaction, over a large temperature range.

Temperature Dependence of Hydrophobic Hydration Dynamics: From Retardation to Acceleration

2014 ◽  
Vol 118 (6) ◽  
pp. 1574-1583 ◽  
Author(s):  
Elise Duboué-Dijon ◽  
Aoife C. Fogarty ◽  
Damien Laage
Keyword(s):  
Temperature Dependence ◽  
Hydrophobic Hydration ◽  
Hydration Dynamics
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