A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface

Iida, Kenji; Sato, Hirofumi

doi:doi:10.1063/1.3668468

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Thermal fluctuations in shape, thickness, and molecular orientation in lipid bilayers

We present a unified continuum-level model for bilayer energetics that includes the effects of bending, compression, lipid orientation (tilting relative to the monolayer surface normal), and microscopic noise (protrusions). Expressions for thermal fluctuation amplitudes of several physical quantities are derived. These predictions are shown to be in good agreement with molecular simulations.

Hybrid density functional/molecular mechanics studies on activated adsorption of oxygen on zeolite supported gold monomer

Density functional theory calculations on oxygen adsorption over gas phase and faujasite supported Au monomer has been studied using hybrid quantum mechanics/molecular mechanics method, surface integrated molecular orbital molecular mechanics implemented in GAMESS package. Three different oxidation states of Au (0, +1, +3) and three different adsorption modes viz., top, bridge, and dissociative adsorption of oxygen have been considered in our calculations. Redshift in the νO–O value from that in...

We develop a new equation to describe solvation structure near solid-liquid interface at the atomic-level. The developed equation focuses on anisotropy of solvation structure near the interface by using two-dimensional density distribution of solvent along two directions, one of which is perpendicular to the interface and the other is parallel to the interface. As a first application of the equation, we treat a system where a solid modeled by an atomistic wall is immersed in solvent water. The preferential adsorption position of water molecules and the change of water orientation by charging the wall are discussed.

Article Outline

INTRODUCTION
THEORY
1. 2D-RISM equation
2. Combining with the polymer-RISM equation
3. Closure
COMPUTATIONAL DETAIL
RESULTS AND DISCUSSIONS
CONCLUSION

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KEYWORDS and PACS

Keywords

adsorption, molecular configurations, solvation, solvent effects, water

PACS

82.30.Nr

Association, addition, insertion, cluster formation
33.15.Bh

General molecular conformation and symmetry; stereochemistry
68.43.Mn

Adsorption kinetics

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.3668468

PUBLICATION DATA

ISSN

0021-9606 (print)

1089-7690 (online)

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$abstract.society.value is a Member of CrossRef

American Institute of Physics

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