论文标题
连续蒸发的临界直径在3 nm至4 nm之间的亲水性纳米孔之间
Critical Diameter for Continuous Evaporation is between 3 nm and 4 nm for Hydrophilic Nanopores
论文作者
论文摘要
使用经典分子动力学模拟对水的蒸发研究由于其高计算费用而在很大程度上受到限制。这项研究通过基于摩尔斯电位开发粗粒分子动力学模型来解决该问题。使用机器学习技术（例如遗传算法，Nelder-Mead算法和强度帕累托进化算法），根据多温度和室温优化模型。在表示较高温度下代表水性质时，发现称为Morse-D的多温模型比单个温度模型更准确。使用这种Morse-D水模型，研究了孔直径从2 nm到5 nm的亲水性纳米孔的蒸发。我们的结果表明，在纳米孔处启动连续蒸发的临界直径在3 nm至4 nm之间。对于孔径为4.5 nm的孔直径为4.5 nm，最大质量流速为16.2 ng/s，孔直径为5 nm，观察到最大的热通量为21.3 kW/cm2。观察到的热通量比当前报道的水文献中报道的值大的数量级倍，这表明我们需要专注于纳米级蒸发以增强关键的热通量。
Evaporation studies of water using classical molecular dynamics simulations are largely limited due to their high computational expense. This study addresses that issue by developing coarse-grained molecular dynamics models based on Morse potential. Models are optimized based on multi-temperature and at room temperature using machine learning techniques like genetic algorithm, Nelder-Mead algorithm, and Strength Pareto Evolutionary Algorithm. The multi-temperature based model named as Morse-D is found to be more accurate than single temperature model in representing the water properties at higher temperatures. Using this Morse-D water model, evaporation from hydrophilic nanopores with pore diameter varying from 2 nm to 5 nm is studied. Our results show that the critical diameter to initiate continuous evaporation at nanopores lies between 3 nm and 4 nm. A maximum heat flux of 21.3 kW/cm2 is observed for a pore diameter of 4.5 nm and a maximum mass flow rate of 16.2 ng/s for a pore diameter of 5 nm. The observed heat flux is an order of magnitude times larger than the currently reported values from experiments in the literature for water, which indicates that we need to focus on nanoscale evaporation to enhance the critical heat flux.
