Molecular dynamics analysis on wetting and interfacial properties of water-alcohol mixture droplets on a solid surface.
Molecular dynamics analysis on wetting and interfacial properties of water-alcohol mixture droplets on a solid surface.
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DOI：
10.1063/1.4861039
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发表时间：
2014-01
期刊：
影响因子：
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通讯作者：
D. Surblys;Y. Yamaguchi;K. Kuroda;M. Kagawa;T. Nakajima;H. Fujimura
中科院分区：
文献类型：
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作者：
D. Surblys;Y. Yamaguchi;K. Kuroda;M. Kagawa;T. Nakajima;H. Fujimura
采用分子动力学方法模拟了水、水-甲醇、水-异丙醇混合液滴在固体表面上的运动。醇分数的增加通常会增加液滴润湿性。甲醇和IPA分子都表现出强烈的偏好，聚集在各种接口，甲醇分子也表现出扩散到液滴体积的趋势。采用准一维模拟系统研究了比界面张力，发现界面醇的存在使液-气和固-液界面张力大大降低，而固-气界面张力对润湿性影响不大.杨氏关系被发现持有定量以及水-甲醇和水-IPA液滴。研究了在固液界面上应用Bakker方程的有效性，结果表明，对于紧密排列的晶体表面，引入的不确定度很小。
Molecular dynamics simulations of single water, water-methanol, or water-IPA (isopropyl-alcohol) mixture droplets on a solid surface were performed with various mixture ratios. An increase in alcohol fraction generally gave an increase in droplet wettability. Both methanol and IPA molecules showed a strong preference to gather at various interfaces, with methanol molecules also showing a tendency to diffuse into the droplet bulk. Specific interfacial tensions were investigated using quasi-one-dimensional simulation systems, and liquid-vapor and solid-liquid interfacial tensions were found to decrease greatly due to the presence of interfacial alcohol, while solid-vapor interfacial tensions were proved to have little influence on wettability. Young's relation was found to hold quantitatively well for both water-methanol and water-IPA droplets. The validity of using Bakker's equation on solid-liquid interfaces was also investigated, and it was shown that for tightly spaced crystal surfaces, the introduced uncertainly is small.