Theodorakis Panagiotis E, Wang Yongjie, Chen Aiqiang, Liu Bin
Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland.
Tianjin Key Laboratory of Refrigeration Technology, Tianjin University of Commerce, Tianjin 300134, China.
Materials (Basel). 2021 Apr 21;14(9):2092. doi: 10.3390/ma14092092.
Droplet nucleation and evaporation are ubiquitous in nature and many technological applications, such as phase-change cooling and boiling heat transfer. So far, the description of these phenomena at the molecular scale has posed challenges for modelling with most of the models being implemented on a lattice. Here, we propose an off-lattice Monte-Carlo approach combined with a grid that can be used for the investigation of droplet formation and evaporation. We provide the details of the model, its implementation as Python code, and results illustrating its dependence on various parameters. The method can be easily extended for any force-field (e.g., coarse-grained, all-atom models, and external fields, such as gravity and electric field). Thus, we anticipate that the proposed model will offer opportunities for a wide range of studies in various research areas involving droplet formation and evaporation and will also form the basis for further method developments for the molecular modelling of such phenomena.
液滴成核和蒸发在自然界以及许多技术应用中普遍存在，例如相变冷却和沸腾传热。到目前为止，在分子尺度上对这些现象的描述给建模带来了挑战，大多数模型都是在晶格上实现的。在这里，我们提出了一种结合网格的非晶格蒙特卡罗方法，可用于研究液滴的形成和蒸发。我们提供了该模型的详细信息、其作为Python代码的实现，以及说明其对各种参数依赖性的结果。该方法可以很容易地扩展到任何力场（例如，粗粒度、全原子模型）以及外部场（如重力场和电场）。因此，我们预计所提出的模型将为涉及液滴形成和蒸发的各个研究领域的广泛研究提供机会，也将为进一步开展此类现象分子建模的方法开发奠定基础。
