Water molecules could form a liquid droplet on the water monolayer on a specific solid surface, which has been referred to as ‘‘ordered water monolayer that does not completely wet water'' at room temperatur...Water molecules could form a liquid droplet on the water monolayer on a specific solid surface, which has been referred to as ‘‘ordered water monolayer that does not completely wet water'' at room temperature. In contrast to the water molecules, the family of alcohol molecules has the same OH polar head and various lengths of their hydrophobic nonpolar tail; the length of the hydrophobic tail can affect the hydrophobic effect. In this study, using molecular dynamics simulations, we investigated the wetting behaviors of methanol, ethanol, and propanol molecules adsorbed on a SiO_2 surface. The results showed that the methanol, ethanol, and propanol molecules could form an ordered monolayer on the SiO_2 surface and a droplet on top of this monolayer, with different contact angles. The differences in the contact angles were attributed to the differences in the interactions between the alcohol monolayer and droplet.展开更多
基金supported by the National Natural Science Foundation of China(Nos.U1532260,11674345,and 11504032)Key Research Program of Chinese Academy of Sciences(Nos.KJZD-EW-M03 and QYZDJ-SSW-SLH019)+3 种基金Youth Innovation Promotion Association CAS(Grant Number 2014233)Shanghai Supercomputer Center of ChinaComputer Network Information Center of Chinese Academy of SciencesSpecial Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
文摘Water molecules could form a liquid droplet on the water monolayer on a specific solid surface, which has been referred to as ‘‘ordered water monolayer that does not completely wet water'' at room temperature. In contrast to the water molecules, the family of alcohol molecules has the same OH polar head and various lengths of their hydrophobic nonpolar tail; the length of the hydrophobic tail can affect the hydrophobic effect. In this study, using molecular dynamics simulations, we investigated the wetting behaviors of methanol, ethanol, and propanol molecules adsorbed on a SiO_2 surface. The results showed that the methanol, ethanol, and propanol molecules could form an ordered monolayer on the SiO_2 surface and a droplet on top of this monolayer, with different contact angles. The differences in the contact angles were attributed to the differences in the interactions between the alcohol monolayer and droplet.
