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Molecular dynamics simulation of heterogeneous nucleation of a liquid droplet on a solid surface

机译:固体表面上液滴异相成核的分子动力学模拟

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摘要

Heterogeneous nucleation of a liquid droplet on a solid surface was simulated with the molecular dynamics method. Argon vapor was represented by 5,760 Lennard-Jones molecules and the solid surface was represented by one layer of 4,464 harmonic molecules with the constant temperature heat bath model using the phantom molecules. The potential parameter between a solid molecule and a vapor molecule was varied to reproduce several surface wettabilities. When the vapor-solid system was in equilibrium at 160 K, temperature of the solid surface was suddenly decreased to 100 K or 80 K by the phantom method. Observed nucleation rate, critical nucleus size and free energy needed for cluster formation were not much different from the prediction of the classical heterogeneous nucleation theory in case of smaller cooling rate. The discrepancy became considerable with the increase in cooling rate and with increase in surface wettability because of the spatial temperature distribution.
机译:用分子动力学方法模拟了固体表面上液滴的异相成核。氩蒸气由5760个Lennard-Jones分子表示,固体表面由一层4464个谐波分子表示,其中使用幻象分子采用恒温热浴模型。改变固体分子和蒸气分子之间的潜在参数以再现几种表面润湿性。当气固体系在160 K下达到平衡时,固体表面的温度突然通过幻影法降低到100 K或80K。在冷却速率较小的情况下,观察到的成核速率,临界核尺寸和形成团簇所需的自由能与经典异质成核理论的预测相差不大。由于空间温度分布,随着冷却速率的增加和表面润湿性的增加,差异变得相当大。

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