Laboratory of Surface and Interfacial Physics (LPSI), Université de Mons, Place du Parc, 20. 7000 Mons, Belgium.
Langmuir. 2010 Sep 21;26(18):14642-7. doi: 10.1021/la102412s.
We study the spontaneous wetting of liquid drops on FCC solid substrates using large-scale molecular dynamics simulations. By varying the solid lattice parameter, five different drop/solid dynamic systems are investigated. It is shown that the results are in agreement with the molecular-kinetic theory (MKT) describing the dynamics of wetting. Moreover, it is established that the microscopic parameters resulting from fits using the MKT, the so-called molecular jump frequency at equilibrium and the jump length, correspond to the values that can be estimated directly from the simulations. This agreement strongly supports the validity of the MKT at the microscopic scale.
我们使用大规模分子动力学模拟研究了 FCC 固体基质上液滴的自发润湿。通过改变固体晶格参数,研究了五个不同的液滴/固体动力学系统。结果表明,这些结果与描述润湿动力学的分子动力学理论(MKT)一致。此外,还确定了使用 MKT 进行拟合得到的微观参数,即平衡时的分子跳跃频率和跳跃长度,与可以直接从模拟中估计的值相对应。这种一致性强烈支持了 MKT 在微观尺度上的有效性。