Kuipers Joris, Blokhuis Edgar M
Colloid and Interface Science, Leiden Institute of Chemistry, Gorlaeus Laboratories, P.O. Box 9502, 2300 RA Leiden, The Netherlands.
J Chem Phys. 2009 Jul 28;131(4):044702. doi: 10.1063/1.3184613.
The theory of Nakanishi and Fisher [Phys. Rev. Lett. 49, 1565 (1982)] describes the wetting behavior of a liquid and vapor phase in contact with a substrate in terms of the surface chemical potential h(1) and the surface enhancement parameter g. Using density functional theory, we derive molecular expressions for h(1) and g and compare with earlier expressions derived from Landau lattice mean-field theory. The molecular expressions are applied to compare with results from density functional theory for a square-gradient fluid in a square-well fluid-substrate potential and with molecular dynamics simulations.
中谷西和费舍尔的理论[《物理评论快报》49, 1565 (1982)]根据表面化学势h(1)和表面增强参数g描述了与基底接触的液相和汽相的润湿行为。利用密度泛函理论,我们推导了h(1)和g的分子表达式,并与早期从朗道晶格平均场理论推导的表达式进行了比较。分子表达式被用于与方阱流体 - 基底势中方形梯度流体的密度泛函理论结果以及分子动力学模拟结果进行比较。