中文摘要：

微小液滴在不同能量表面上的润湿状态对于准确预测非均相核化速率和揭示界面效应影响液滴增长微观机理具有重要意义.通过分子动力学模拟,研究了纳米级液滴在不同能量表面上的铺展过程和润湿形态.结果表明,固液界面自由能随固液作用强度增加而增加,并呈现不同液滴铺展速率和润湿特性.固液作用强度小于1.6的低能表面呈现疏水特征,继续增强固液作用强度时表面变为亲水,而固液作用强度大于3.5的高能表面上液体呈完全润湿特征.受微尺度条件下非连续、非对称作用力影响,微液滴气液界面存在明显波动,呈现与宏观液滴不同的界面特征.统计意义下,微小液滴在不同能量表面上铺展后仍可以形成特定接触角,该接触角随固液作用强度增加而线性减小,模拟结果与经典润湿理论计算获得的结果呈现相似变化趋势.模拟结果从分子尺度为核化理论中的毛细假设提供了理论支持,揭示了液滴气液界面和接触角的波动现象,为核化速率理论预测结果和实验测定结果之间的差异提供了定性解释.

英文摘要：

The wetting characteristic of micro-droplets on surfaces with different free energies is crucial to heterogeneous nucleation theory and the growth mechanism of micro-droplets during vapor condensation. In this paper, the spreading processes and wetting characteristics of nanoscale water droplets on various surfaces are explored by molecular dynamics simulation method. The surfaces are constructed from face centered cubic copper-like atoms with different LennardJones potential parameters. The Lennard-Jones interaction energy well-depth of the surface atoms is adjusted to acquire different surface free energies, and the ratio of surface-water interaction energy well-depth to the water-water interaction energy well-depth is defined as the interaction intensity. In the present study, the relationship between interfacial free energies and solid-liquid interaction intensities is evaluated using molecular dynamics simulations. The wetting characteristics of TIP4P/2005 water droplets on surfaces with various free energies are simulated and analyzed as well, using molecular dynamics simulations under an NVT ensemble. Results indicate that the solid-liquid interfacial free energy increases as the solid-liquid interaction intensity increases, with different spreading processes and wetting characteristics achieved for the water droplets on these surfaces. For the surfaces with lower interaction intensities, water cannot spread on the solid surfaces and hydrophobic surfaces are obtained when the interaction intensity ratio between surface atoms and water molecules is lower than 1.6. As the interaction intensity increases, the surface translates from hydrophobic into hydrophilic, and finally into a complete wetting state as the interaction intensity reaches up to 3.5. Due to the limitation of nanoscale dimensions, the forces that exert on droplet surface are non-continuous and asymmetric.As a result, significant fluctuations of liquid-vapor interface and local solid-liquid contact line can be observed for the droplet in nanosc