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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Effect of molecular structure on wetting behavior of water+amphiphile mixtures: a density functional approach
Ming-Chih Yeh1, Chia-Ming Chen, Li-Jen Chen
1Department of Chemical Engineering, National Taiwan University, Taipei 10617, Taiwan.
Abstract:
A density functional approach is applied to investigate the effect of molecular structure on wetting behavior of water+amphiphile mixtures. The interaction-site model is employed to describe isomeric amphiphile structures. The hydrogen bonding between water and amphiphile is mimicked by energy enhancement according to specific molecular orientation. The calculations show that these systems exhibit Cahn-type criticality-related wetting transitions and pronounced adsorption behavior difference between isomeric systems. Excellent qualitative agreements with experiments are achieved.
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A solution is a homogeneous mixture composed of a solvent, the major component, and a solute, the minor component. The physical state of a solution—solid, liquid, or gas—is typically the same as that of the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
In a solution, the solute particles (molecules, atoms, and/or ions)...
