An approach to the solvation free energy in terms of the distribution functions of the solute–solvent interaction energy

2005 ◽  
Vol 119 (1-3) ◽  
pp. 23-29 ◽  
Author(s):  
Nobuyuki Matubayasi ◽  
Masaru Nakahara
Keyword(s):  
Free Energy ◽  
Interaction Energy ◽  
Solvation Free Energy ◽  
Distribution Functions ◽  
Solvent Interaction ◽  
Solute Solvent Interaction

Solvation of a sponge-like geometry

2014 ◽  
Vol 86 (2) ◽  
pp. 173-179
Author(s):  
Myfanwy E. Evans ◽  
Roland Roth
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Geometric Configuration ◽  
Functional Theory ◽  
Geometric Properties ◽  
Solvent Interaction ◽  
Macroscopic Properties ◽  
Solute Solvent Interaction

Abstract Periodic entanglements of filaments and networks, which resemble sponge-like materials, are often found as self-assembled materials. The interaction between the geometry of the assembly and a solvent in its interstices can dictate the geometric configuration of the structure as well as influence macroscopic properties such as swelling and mechanics. In this paper, we show the calculation of the solvation free energy as a function of the solute–solvent interaction from hydrophilic to hydrophobic, for a candidate entanglement of filaments. We do this using the morphometric approach to solvation free energy, a method that disentangles geometric properties from thermodynamic coefficients, which we compute via density functional theory.

Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study

2008 ◽  
Vol 29 (11) ◽  
pp. 1725-1732 ◽  
Author(s):  
Laban Bondesson ◽  
Elias Rudberg ◽  
Yi Luo ◽  
Paweł Sałek
Keyword(s):  
Interaction Energy ◽  
Basis Set ◽  
Dft Study ◽  
Solvent Interaction ◽  
Solute Solvent Interaction

scholarly journals Nonpolar Solvation Free Energy from Proximal Distribution Functions

2017 ◽  
Vol 121 (15) ◽  
pp. 3555-3564 ◽  
Author(s):  
Shu-Ching Ou ◽  
Justin A. Drake ◽  
B. Montgomery Pettitt
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Distribution Functions ◽  
Nonpolar Solvation

Effets de solvant sur les fréquences des vibrateurs CD et CH de quelques haloformes

1970 ◽  
Vol 48 (21) ◽  
pp. 3362-3373 ◽  
Author(s):  
Inga Rossi ◽  
Nguyen-Van- Thanh ◽  
Claude Brodbeck ◽  
Claude Haeusler
Keyword(s):  
Frequency Shift ◽  
Interaction Energy ◽  
Liquid State ◽  
Cell Model ◽  
Approximation Formula ◽  
Dispersion Energy ◽  
Polar Solvents ◽  
Solvent Interaction ◽  
Solute Solvent Interaction ◽  
Induction Energy

The frequencies of the fundamental C—D and C—H stretching band and the overtones have been measured for CDCl3 and CHBr3 in some nonpolar and some slightly polar solvents.We have pointed out that the mechanical anharmonicity of these vibrations is strong and solvent-dependent. Therefore, the approximation [Formula: see text] is not valid for the vibrators considered in this work.The solute–solvent interaction energy is the sum of induction, dispersion, and orientation energies (for polar solvents). Calculations based on the cell model for the liquid state showed that induction energy is of slight influence with respect to dispersion energy, which is greatly responsible for the observed frequency shift.

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