含有机溶剂的水滴在不同固体壁面润湿性的分子动力学

Wettability of Water Drops Containing Organic Solvents on Different Solid Walls by Molecular Dynamics

采用分子动力学方法对液滴在固体壁面上的润湿行为进行模拟计算,分析了不同含量溶剂的水滴在硅表面和碳表面的润湿行为,以及液滴在硅表面和碳表面的张力和两者之间相互作用能。结果表明:随着液滴中有机溶剂质量分数的增大,液体的表面张力随之减小,液滴与固体壁面之间的相互作用能增加,接触角随之减小;改变固体表面材料也可改变液滴与固体壁面之间的作用能,亲水表面上液滴与固体壁面之间的相互作用能较大,固体表面对液滴的吸引力较强,使得液滴在表面上的接触角减小,液滴在固体表面的润湿性能液滴增强。温度升高导致表面张力减小,但表面张力变化较小,因此接触角几乎不变。

The wetting behavior of droplets containing organic solventson the solid wallis investigated by molecular dynamics.The wetting behaviors of water droplets with different solvent contents on silicon surface and carbon surface are analyzed,the tension and interactionenergy between of droplets on solids surface are calculated.The results show that the surface tension and the contact angledecreases and the interaction energyincreases with the mass fraction of organic solvent in the droplet increasing.The interaction between the droplet and the solid wall changes with the change of the surface material.The interaction energy between the droplet and the solid wall can be changed.The interaction energy between the droplets on the hydrophilic surface and the solid wall is greater than the interaction between the droplets on the hydrophobic surface the solid wall.The hydrophilic surface is more attractive to the droplets,so that the contact angle of the droplets on the surface is reduced,and the wetting properties of the droplets on the hydrophilic surface are enhanced.The surface tension decreases with increasing temperature,and the effect of temperature on surface tension and contact angle is very small.