Temperature Dependence of the Pairwise Association of Hard Spheres in Water

Graziano, Giuseppe

doi:10.7566/jpsj.85.024801

Cited by 8 publications

(5 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The present study, grounded on the geometric approach to hydrophobic interaction, [18][19][20] indicates the occurrence of a minimum in the dG function associated with the formation of several hard sphere clusters at w(MeOH) E 0.3, in line with the original results of Mochizuki and Koga. 14 However, it is underscored that this finding cannot rationalize the cononsolvency phenomenon…”

Section: Of Ref 9)supporting

confidence: 89%

“…On this basis, Mochizuki and Koga concluded that: (a) hydrophobic clusters show a cononsolvency behaviour; (b) the dependence of the ''effective'', solvent-mediated, interaction between hard spheres (i.e., spherical cavities) upon methanol concentration is the essential condition for the cononsolvency behaviour of hydrophobic clusters. 14 This interesting conclusion pushed us to confirm its validity by means of our theoretical approach, [18][19][20] exactly devised for the rationalization at a molecular level of the driving force of hydrophobic interaction (i.e., the association of nonpolar molecules or hard spheres in water or aqueous solutions).…”

Section: Introductionmentioning

confidence: 85%

“…According to the geometric approach developed by one of us, [18][19][20] the entropic driving force for the association of hydrophobic molecules in water, at room temperature and atmospheric pressure, is provided by the decrease in the solvent-excluded volume upon cluster formation. The decrease in solvent-excluded volume leads to a translational entropy gain for the solvent molecules whose magnitude depends on the liquid number density.…”

Section: Theory Sectionmentioning

confidence: 99%

See 2 more Smart Citations

On the cononsolvency behaviour of hydrophobic clusters in water–methanol solutions

Pica

Graziano

2018

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

Simple calculations, grounded on the geometric approach to hydrophobic interaction, confirm the occurrence of a minimum in the Gibbs free energy change associated with the formation of several hard sphere clusters in water-methanol solutions with a methanol molar fraction of around 0.3, at room temperature and atmospheric pressure. This finding is in line with the computer simulation results of Mochizuki and Koga [Phys. Chem. Chem. Phys., 2016, 18, 16188]. However, it is underscored that these results cannot be the basis for a rationalization of the cononsolvency phenomenon of the polymers in water-methanol solutions. In fact, there is no Gibbs free energy minimum for the processes more closely resembling polymer collapse, i.e., those involving solely a change in the spatial organization of the same number of hard spheres.

show abstract

Section: Of Ref 9)supporting

confidence: 89%

Section: Introductionmentioning

confidence: 85%

Section: Theory Sectionmentioning

confidence: 99%

See 1 more Smart Citation

On the cononsolvency behaviour of hydrophobic clusters in water–methanol solutions

Pica

Graziano

2018

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…So far, much of our knowledge on hydrophobic interactions among typical nonpolar molecules comes from theoretical studies, which can give exact or accurate results for given models. Studies of exactly soluble lattice models show that there exist definite correlations between the solubility and the hydrophobic interaction. − Computer simulation studies of realistic models and other theoretical approaches have given the solute–solute correlation function h ( r ), the potential of mean force at some distance, or the osmotic virial coefficient B . − Most of the studies confirmed that the lower the solubility the stronger the effective attraction between solute molecules in solution, and a few found the opposite correlation when the temperature or pressure is high enough or when the concentration of a cosolvent such as alcohols increases …”

Section: Introductionmentioning

confidence: 99%

Hydrophobicity Varying with Temperature, Pressure, and Salt Concentration

Koga

Yamamoto

2018

J. Phys. Chem. B

View full text Add to dashboard Cite

Temperature-, pressure-, and salt-concentration-induced variations in the solubility of small nonpolar solutes in aqueous solution and the corresponding variations in the solvent-induced pair attraction between such solute molecules are investigated. The variations in the solvation free energy of a solute and those in the solvent-induced pair attraction are well reproduced by a mean-field approximation in which the repulsive cores of solute molecules are treated as hard spheres and the mean-field energy of a solute molecule is taken to be the average potential energy that the solute molecule feels in solution. The mechanisms of variation in the solvation free energy and those of variation in the solvent-induced pair potential, with increasing temperature, pressure, and salt concentration, are clarified. Correlations between the solvation free energy and the solvent-induced pair potential at a contact distance in temperature, pressure, and salt concentration variations are near linear in any mode of variation, but the slope of the linear relation is dependent on the mode of variation and is determined by a ratio of the solvation thermodynamic quantities characteristic of each mode of variation.

show abstract

“…This indicates that covalent and non-covalent binding free energy contributions are important in the binding affinity of an inhibitor towards its target ( Awoonor-Williams and Abu-Saleh, 2021 ). Therefore, other authors have applied more than one scoring method for the selection of the most promising candidates during covalent and non-covalent bonding molecular dockings ( Delre et al, 2020 ) (see Supplementary material - Table S1).…”

Section: Methodological Detailsmentioning

confidence: 99%