scholarly journals Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties

2004 ◽  
Vol 25 (5) ◽  
pp. 678-689 ◽  
Author(s):  
Michael Patra ◽  
Mikko Karttunen
Keyword(s):  
Free Energy ◽  
Aqueous Solutions ◽  
Structural Properties ◽  
Force Fields ◽  
Systematic Comparison ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration

ChemInform Abstract: Development of Three-Dimensional Descriptors Represented by Tensors: Free Energy of Hydration Density Tensor.

ChemInform ◽  
2010 ◽  
Vol 30 (32) ◽  
pp. no-no
Author(s):  
Su Hwan Son ◽  
Cheol Kyu Han ◽  
Soon Kil Ahn ◽  
Jeong Hyeok Yoon ◽  
Kyoung Tai No
Keyword(s):  
Free Energy ◽  
Three Dimensional ◽  
Density Tensor ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration

Oil and water do not mix—hydrophobic hydration

Surfactants ◽  
2019 ◽  
pp. 17-24
Author(s):  
Bob Aveyard
Keyword(s):  
Free Energy ◽  
Water Structure ◽  
Hydrophobic Hydration ◽  
Micelle Formation ◽  
Aqueous Environment ◽  
Thermodynamic Quantities ◽  
Positive Contribution ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration ◽  
Nonpolar Molecules

Many surfactants contain hydrocarbon moieties that are removed from their aqueous environment (‘dehydrated’) in, for example, adsorption and micelle formation. Hydrophobic hydration relates to the interactions between individual nonpolar solute molecules and water, and can be probed using thermodynamic quantities for the dissolution of dilute hydrocarbon vapours to form dilute aqueous solutions. Contrary to the simple expectation that the entropy of hydration of a nonpolar moiety should be positive (due to disruption of water structure), it is large and negative, giving a large positive contribution to the free energy of hydration. The hydration of nonpolar molecules in water leads to an attraction between the molecules in close proximity, which is termed hydrophobic bonding. Although the free energy of hydration of nonpolar groups in bulk aqueous solution is positive, the interaction free energy of nonpolar molecules/groups with interfacial water at an air/water interface is negative.

In Silico Prediction of Drug Solubility: 1. Free Energy of Hydration

2007 ◽  
Vol 111 (7) ◽  
pp. 1872-1882 ◽  
Author(s):  
Jan Westergren ◽  
Lennart Lindfors ◽  
Tobias Höglund ◽  
Kai Lüder ◽  
Sture Nordholm ◽  
...  
Keyword(s):  
Free Energy ◽  
In Silico ◽  
Drug Solubility ◽  
In Silico Prediction ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration
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