Molecular Dynamics simulations of shear droplets

This dataset contains the results of non-equilibrium Molecular Dynamic simulations of 2-dimensional SPC/E water nanodroplets confined between silica-like walls and under shear flow conditions, performed using Gromacs. The main purposes of these simulations are: a) to study the motion of three-phases contact lines over high-friction surfaces, b) to study the critical transition leading to droplet breakage and c) to test the modelling and prediction capabilities of continuous fluid dynamics simulation methods. The investigation of the points above is carried out in an article recently submitted to the Journal of Fluid Mechanics. The preprint can be found on arXiv (see references); please refer to the preprint for a detailed description of the molecular simulations and of the tested CFD methods. The publication of this dataset not only grants the reproducibility of the results discussed in the article, but also serves as collection of benchmarks for the fellow researchers willing to test improved and/or alternative models to describe the motion of contact lines.本数据集包含使用GROMACS完成的、受限在类二氧化硅壁面之间且处于剪切流条件下的二维SPC/E水纳米液滴非平衡分子动力学模拟结果。本系列模拟的核心研究目标包括：a）探究三相接触线在高摩擦表面上的运动规律；b）研究引发液滴破碎的临界转变过程；c）验证连续流体动力学模拟方法的建模与预测能力。上述研究内容已整理为一篇投稿至《流体力学杂志》（Journal of Fluid Mechanics）的学术论文，其预印本可在arXiv平台获取（详见参考文献）；有关该分子动力学模拟及所测试的计算流体动力学（Computational Fluid Dynamics, CFD）方法的详细说明，请参阅该预印本。本数据集的发布不仅可保障该论文中讨论的研究结果的可复现性，同时也可为有意测试用于描述接触线运动的改进型或替代型模型的同行研究者提供一套基准测试数据集。