Molecular Dynamics Investigation of Liquid and Vapor Interactions Near an Evaporating Interface: A Theoretical Genetics Perspective
Molecular Dynamics Investigation of Liquid and Vapor Interactions Near an Evaporating Interface: A Theoretical Genetics Perspective
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DOI：
10.1002/adts.202000017
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发表时间：
2020-07
期刊：
影响因子：
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通讯作者：
Kimia Montazeri;Shuai Hao;M. J. Abdolhosseini Qomi;Y. Won
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文献类型：
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作者：
Kimia Montazeri;Shuai Hao;M. J. Abdolhosseini Qomi;Y. Won
了解液态和气态之间的相变已经引起了人们的极大兴趣，并且在从自然系统到水-能源关系和热管理应用的许多地方都普遍观察到。在液-气界面的相变现象在很大程度上取决于分子间水平的动力学，这需要使用经验参数的连续水平的关系来解释离散的性质的分子粒子。尽管它的重要性，它一直是一个巨大的挑战，找到详细的经验参数，如适应系数，它代表了在界面处的液体或蒸汽分子的相变概率的表达式。在这里，直接统计测量的调节系数报告跟踪分子模拟中的液体和蒸汽分子的轨迹。测量结果表明，蒸发和冷凝系数相差0.50%，而在大多数以前的研究中，它们被假设为相等。然后，基于扩散近似，从理论遗传学的角度研究了间接测量方法。两种方法之间的良好协议表明，扩散近似可以有助于提供经验参数的成本效益的方法。
Understanding phase transition between the liquid and gaseous states has gained significant interest, and has been ubiquitously observed in many places ranging from natural systems to water–energy nexus and thermal management applications. Phase transition phenomena at liquid–vapor interfaces are greatly governed by intermolecular-level kinetics, which requires the use of empirical parameters in continuum-level relations to explain the discrete nature of molecular particles. Despite its significance, it has been a great challenge to find detailed expressions of empirical parameters such as accommodation coefficients, which represent the probabilities for phase transition of liquid or vapor molecules at the interface. Here, direct statistical measurements of accommodation coefficients are reported by tracking the trajectories of liquid and vapor molecules in molecular simulations. The measurements reveal that evaporation and condensation coefficients are different by ≈50%, whereas they have been assumed to be equal in most previous studies. Then, the indirect measurement method is studied from a perspective of theoretical genetics based on the diffusion approximation. A good agreement between two approaches suggests that diffusion approximation can contribute to provide empirical parameters with a cost-effective method.