分子动力学模拟在物理化学教学中的应用:固体表面润湿性

Application of Molecular Dynamics Simulation in the Pedagogy of Physical Chemistry:Enhancing Understanding of Solid-Liquid Interface Wettability

固体表面润湿性是物理化学课程界面化学部分重要的教学内容。结合分子动力学模拟方法,设计不同亲/疏水性的液滴与羟基化二氧化硅表面吸附模型,通过分析铺展过程中的接触角、界面能及径向分布函数,并利用VMD软件将铺展过程可视化呈现,帮助学生多角度理解固液界面的润湿性能。将理论与计算化学方法融入教学设计,不仅开阔学生科研视野,培养学生科学思维,还可以帮助学生深入理解理论知识,提升解决实际问题的综合能力。

The wettability of the solid-liquid interface is a crucial topic in the section of interface chemistry within physical chemistry courses.The adsorption models of droplet and hydroxylated silica surface with varying hydrophilic/hydrophobic properties were designed,in conjunction with molecular dynamics simulation methods.During the spreading process,the contact angle,interface energy,and radial distribution function were analyzed.Additionally,VMD software was utilized to visually depict the spreading process,aiding students in comprehending the wettability of solid-liquid interfaces from multiple perspectives.The incorporation of theoretical and computational chemistry methodologies into instructional design not only expands students’scientific research perspectives and fosters their scientific thinking,but also facilitates a profound comprehension of theoretical knowledge and enhances their overall ability to tackle practical problems.