Potential of mean force for a sodium dimethyl phosphate ion pair in aqueous solution: a further test of the extended RISM theory

Chen, Shu Wen W.; Rossky, Peter J.

doi:10.1021/j100124a049

Cited by 23 publications

(19 citation statements)

References 4 publications

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“…The supermolecule approach allows one to evaluate the solvent-induced potential of mean force between two molecules without invoking the detailed dynamics of the solvent molecules, thereby considerably reducing the computational effort. Semiquantitative agreement with computer simulations has been obtained [16,18]. Here we have extended the supermolecule approach to treat a two-dimensional monolayer substrate consisting of a large number of atoms by introducing a two-dimensional periodicity in the x and y directions.…”

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confidence: 67%

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Scanning Motions of an Atomic Force Microscope Tip in Water

Koga

Zeng

1997

Phys. Rev. Lett.

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confidence: 67%

“…We determine U solv ͑r͒ as a function of the tip's lateral position ͑x, y͒ and height z by use of the supermolecule approach [16,18] based on the extended reference interaction site model (RISM) integral equation technique [19]. Details of this approach have been given elsewhere [16,18,20].…”

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confidence: 99%

Scanning Motions of an Atomic Force Microscope Tip in Water

Koga

Zeng

1997

Phys. Rev. Lett.

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“…It should be noted that because of the inherent approximation in the integral equation, 12 in certain cases the extended RISM equation theory may generate significant errors. For example, Chen and Rossky 13 found that in the case of a solute atom approaching a group of atoms, interaction between them is only qualitatively accounted for. We also find the calculated pressure of the TIPS water is much higher than the experimental value ͑See Sec.…”

Section: Introductionmentioning

confidence: 99%

“…Many attempts to evaluate the PMFs ͑or equivalently the pair correlation functions͒ using computer simulations and integral equation theory have been performed for simple hydrophobic solutes, [14][15][16][17][18][19][20][21][22][23][24][25][26]8,[27][28][29][30] ionic solutes, [31][32][33][34][35][36][37]13 and polar solutes 38,39 in dilute aqueous solutions. In some cases quantitative or qualitative differences among results on the PMFs were found for certain systems.…”

Section: Introductionmentioning

confidence: 99%

“…Solvent-induced PMF is obtained through the solvation free energy calculation for a pair of molecular sheets in fixed configurations. 13,38 Section II outlines the extended RISM theory, methodology for solvation free energy calculation, and the relation between the PMF and the solvation free energy. Section III introduces models of water, the hypothetical nonpolar water, and the molecular sheet with hydrophobic or hydrophilic sites.…”

Section: Introductionmentioning

confidence: 99%

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Solvent-induced interactions between hydrophobic and hydrophilic polyatomic sheets in water and hypothetical nonpolar water

Koga

Zeng

Tanaka

1997

The Journal of Chemical Physics

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"Solvent-induced interactions between hydrophobic and hydrophilic polyatomic sheets in water and hypothetical nonpolar water" (1997 Hydrophobic and hydrophilic interactions are two major intermolecular forces between hydrophobic nonpolar and hydrophilic polar sites of macromolecules or materials surfaces in solvents. To further understand these two interactions at the microscopic level, an idealized polyatomic model is devised, which includes hydrophobic, hydrophilic, and partially hydrophilic polyatomic planar square molecular sheets. The hydrophobic molecular sheet is composed of the Lennard-Jones particles while the hydrophilic molecular sheet consists of positive and negative charge sites. In the framework of the extended reference interaction site model integral equation theory the solvent-induced interactions ͑or the potential of mean forces͒ between two parallel molecular sheets in water and in the hypothetical nonpolar water are investigated in a systematic fashion. Such a highly idealized model allows us to isolate and to explore the important effects of molecular size, relative intermolecular position ͑e.g., in-or out-of-registry configuration͒, and hydrophilic site distribution on the hydrophobic and hydrophilic interactions in both water and the hypothetical nonpolar water. Significant insight into these effects at the molecular level is obtained. For the hydrophobic planar molecules in water we find solvent separated hydrophobic interaction becomes less favored as sheet size increases. Moreover, the contact hydrophobic interaction between two molecular sheets in the out-of-registry configuration is always most favorable. For the latter case we find it is the van der Waals attraction, rather than the hydrophobic attraction, that dominates the total interaction. We also find that in both water and the hypothetical nonpolar water the solvent-induced interaction between two hydrophobic sheets behaves similarly. One possible explanation is that the hydrophobic hydration originating from the hydrogen bonding network in water plays an insignificant role in the solvent-induced interaction, at least in the infinitely dilute aqueous solution. For hydrophilic planar molecular sheets in water, we find water-induced hydrophilic interaction is much more substantial compared with the hydrophobic one. In many cases, the hydrophilic interaction is found directly against the intermolecular force between two parallel molecular sheets in vacuum. Finally, for the partially hydrophilic planar molecules in water, a newly discovered feature is that a disperse hydrophilic site distribution gives rise to stronger solvent-induced interaction compared with the clustered hydrophilic site distribution.

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Potential of mean force calculation of solute molecules in water by a modified solvent-accessible surface method

Fukunishi¹

1997

J. Comput. Chem.

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Potential of mean force for a sodium dimethyl phosphate ion pair in aqueous solution: a further test of the extended RISM theory

Cited by 23 publications

References 4 publications

Scanning Motions of an Atomic Force Microscope Tip in Water

Scanning Motions of an Atomic Force Microscope Tip in Water

Solvent-induced interactions between hydrophobic and hydrophilic polyatomic sheets in water and hypothetical nonpolar water

Potential of mean force calculation of solute molecules in water by a modified solvent-accessible surface method

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