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

Direct Measurement of Length Scale Dependence of the Hydrophobic Free Energy of a Single Collapsed Polymer Nanosphere

2019 ◽  
Vol 122 (4) ◽  
Author(s):  
Weishuai Di ◽  
Xiang Gao ◽  
Wenmao Huang ◽  
Yang Sun ◽  
Hai Lei ◽  
...  
Keyword(s):  
Free Energy ◽  
Direct Measurement ◽  
Scale Dependence ◽  
Length Scale

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.

Can the anomalous aqueous solubility of β-cyclodextrin be explained by its hydration free energy alone?

2008 ◽  
Vol 10 (22) ◽  
pp. 3236 ◽  
Author(s):  
Wensheng Cai ◽  
Tingting Sun ◽  
Xueguang Shao ◽  
Christophe Chipot
Keyword(s):  
Free Energy ◽  
Aqueous Solubility ◽  
Hydration Free Energy

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

Generalized Born implicit solvent models for small molecule hydration free energies

2017 ◽  
Vol 19 (2) ◽  
pp. 1677-1685 ◽  
Author(s):  
Martin Brieg ◽  
Julia Setzler ◽  
Steffen Albert ◽  
Wolfgang Wenzel
Keyword(s):  
Free Energy ◽  
Small Molecules ◽  
Implicit Solvent ◽  
Free Energies ◽  
Hydration Free Energy ◽  
Energy Estimation ◽  
Generalized Born ◽  
Solvent Models ◽  
Molecular Force ◽  
Implicit Solvent Models

Hydration free energy estimation of small molecules from all-atom simulations was widely investigated in recent years, as it provides an essential test of molecular force fields and our understanding of solvation effects.

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