氧化镁壁面上水纳米液滴润湿性的分子动力学模拟

摘要

Wetting characteristics of water nanodroplets on magnesium oxide surface is investigated by mo-lecular dynamics simulations.Effect of temperatures on density profile and contact angle are studied,and distribution of water molecules near the magnesium oxide surface is also detected.Simulations results indi-cate that magnesium oxide surface is hydrophilic,as the increasing of temperature,contact angle of water nanodroplet decreases and magnesium oxide surface becomes more hydrophilic.For two hydrogen atoms of water molecule near the magnesium oxide surface,one keeps close to the surface and another away from it.%采用分子动力学模拟技术,研究氧化镁壁面-水纳米液滴体系的润湿特性.探讨了温度对密度分布及接触角的影响,研究了水分子在氧化镁近壁处的排布规律.模拟结果表明,氧化镁壁面具有润湿水纳米液滴的特性;随着温度的升高,氧化镁壁面-水纳米液滴体系的接触角不断减小,即润湿性不断增强.氧化镁近壁处的水分子中的两个氢原子,一个靠近氧化镁壁面,另一个远离氧化镁壁面.