基于分子动力学的氧化锌疏水性模拟研究  

Study on hydrophobicity simulation of zinc oxide based on molecular dynamics

作　　者：杨洋 张环宇 刘晓燕[1] 赵海谦[1] 冯绍桐 孔令响 姜卉 YANG Yang;ZHANG Huanyu;LIU Xiaoyan;ZHAO Haiqian;FENG Shaotong;KONG Lingxiang;JIANG Hui(School of Civil and Architectural Engineering,Northeast Petroleum University,Daqing 163318,China)

机构地区：[1]东北石油大学土木建筑工程学院,黑龙江大庆163318

出　　处：《能源化工》2022年第6期33-38,共6页Energy Chemical Industry

基　　金：国家自然基金面上项目“基于沥青质原位利用的热-化学耦合清蜡机制研究”(52076036);东北石油大学国家自然基金重点培育项目(2018GPZD-01)。

摘　　要：ZnO材料因其具有油水分离效率高、制备工艺简单、费用低廉等特点,在油水分离领域具有重要的作用。采用分子动力学方法研究了ZnO材料微观疏水机理。通过改变壁面分子与水分子之间的势能函数参数获得不同的固液作用强度与界面自由能的关系;模拟水滴在不同能量表面上的接触角,统计分析液滴在表面上的稳态接触特征,对比基于液滴润湿形态测得的接触角和基于界面能计算获得的接触角之间的差异;基于氧化锌最低表面能界面构造微纳结构,对不同微纳结构的润湿性进行分析。结果表明,ZnO材料气固界面自由能(γ_(sv))和固液界面自由能(γ_(sl))均随固液作用强度f的增大而增大,固液作用强度的大小可以用于区分ZnO材料的润湿性。随着固液作用强度的减少,改性后的氧化锌刚性表面的疏水性增强。在固液作用强度一定的条件下,微纳结构会使疏水性增强。The ZnO material plays an important role in the field of oil-water separation because of its high oil-water separation efficiency,simple preparation process,and low cost.Its theoretical research is of great significance to industrial production and innovative applications.In order to explore the microscopic hydrophobic mechanism of the ZnO material,the molecular dynamics methods are used.By changing the potential energy function parameters between wall molecules and water molecules,the relationship between different solid-liquid interaction strength and interface free energy is obtained,the contact angle of water droplets on surfaces with different energies is simulated,and the steady-state contact characteristics of droplets on the surface are statistically analyzed.The difference between the contact angle measured based on droplet wetting morphology and the contact angle calculated based on interface energy is compared.Based on the lowest surface energy interface of zinc oxide,the wettability of different micro-nano structures is analyzed.The results show that both the gas-solid interface free energy(γ_(sv))and the solid-liquid interface free energy(γ_(sl))of the ZnO material increase with the increase of the solid-liquid interaction strength.The solid-liquid interaction strength can distinguish the wettability of the ZnO material.With the decrease of solid-liquid interaction strength,the hydrophobicity of the modified zinc oxide rigid surface is enhanced.When the solid-liquid interaction intensity is certain,the micro-nano structure will enhance the hydrophobicity.

关 键 词：ZNO材料 分子动力学模拟 疏水性 固液作用强度 接触角 

分 类 号：TQ132.41[化学工程—无机化工]