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Contact angle of sessile drops in Lennard-Jones systems

机译:Lennard-Jones系统中固着液的接触角

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摘要

Molecular dynamics simulation is used for studying the contact angle ofnanoscale sessile drops on a planar solid wall in a system interacting via thetruncated and shifted Lennard-Jones potential. The entire range between totalwetting and dewetting is investigated by varying the solid--fluid dispersiveinteraction energy. The temperature is varied between the triple point and thecritical temperature. A correlation is obtained for the contact angle independence of the temperature and the dispersive interaction energy. Sizeeffects are studied by varying the number of fluid particles at otherwiseconstant conditions, using up to 150 000 particles. For particle numbers below10 000, a decrease of the contact angle is found. This is attributed to adependence of the solid-liquid surface tension on the droplet size. Aconvergence to a constant contact angle is observed for larger system sizes.The influence of the wall model is studied by varying the density of the wall.The effective solid-fluid dispersive interaction energy at a contact angle of90 degrees is found to be independent of temperature and to decrease linearlywith the solid density. A correlation is developed which describes the contactangle as a function of the dispersive interaction, the temperature and thesolid density. The density profile of the sessile drop and the surroundingvapor phase is described by a correlation combining a sigmoidal function and anoscillation term.
机译:分子动力学模拟用于研究通过截断和移动的Lennard-Jones势相互作用的系统中的平面固壁上的纳米级无柄液滴的接触角。通过改变固-液分散相互作用能来研究全润湿和反润湿之间的整个范围。温度在三相点和临界温度之间变化。对于温度和分散相互作用能的接触角无关性获得了相关性。通过在恒定条件下改变流体粒子的数量(最多使用150000个粒子)来研究尺寸效应。对于低于10000的粒子数,发现接触角减小。这归因于固液表面张力对液滴尺寸的依赖性。对于较大的系统尺寸,观察到收敛到恒定的接触角。通过改变壁的密度研究壁模型的影响。发现在90度接触角下有效的固体-流体分散相互作用能与温度无关并随固体密度线性降低。建立了相关性,其将接触角描述为分散相互作用,温度和固体密度的函数。固着液滴和周围蒸气相的密度分布通过组合S形函数和振荡项的相关性来描述。

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