Molecular dynamics simulation of wetting behavior at CO2/water/solid interfaces

• 来源期刊: 科学通报(英文版)
• 学科: 物理学
• 关键词: 分子动力学模拟 界面润湿 行为模式 二氧化碳流体 固体表面 二氧化碳分子 疏水表面 表面润湿性
• 年，卷（期）: 2010,（21）
• 所属期刊栏目: ARTICLES
• 页码范围: 2252-2257
• 页数: 6页
• 分类号: O484 TG111.4
• 语种: 英文

摘要

We used molecular dynamics simulation to demonstrate the microscopic wetting behavior of two solid model surfaces for the first time.Hydrophilic and hydrophobic features were modeled in a dense CO2 fluid environment under various densities.The water droplet loses contact with the surface under the influence of higher density CO2 fluids on the hydrophobic surface.For the hydrophilic surface,no separation between the water droplet and the surface was observed.However,the contact angle of the water droplet on the hydrophilic surface was found to increase with the fluid density.The effect of dense CO2 fluid on the surface wettability can be interpreted in terms of enhanced interactions from the surrounding CO2 molecules.