Yeh Ming-Chih, Chen Chia-Ming, Chen Li-Jen
Department of Chemical Engineering, National Taiwan University, Taipei 10617, Taiwan.
J Chem Phys. 2008 Jan 28;128(4):044719. doi: 10.1063/1.2832323.
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.
采用密度泛函方法研究分子结构对水+两亲物混合物润湿行为的影响。采用相互作用位点模型描述异构两亲物结构。根据特定分子取向通过能量增强模拟水与两亲物之间的氢键。计算结果表明，这些体系表现出与Cahn型临界相关的润湿转变，异构体系之间存在明显的吸附行为差异。与实验结果达成了良好的定性一致。
