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Hysteresis, force oscillations and non-equilibrium effects in the adhesion of spherical nanoparticles to atomically smooth surfaces

机译:滞后,力振荡和非平衡效应   球形纳米颗粒与原子光滑表面的粘附

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摘要

Molecular dynamics simulations are used to examine hysteretic effects anddistinctions between equilibrium and non-equilibrium aspects of particleadsorption on the walls of nano-sized fluidfilled channels. The force on theparticle and the system's Helmholtz free energy are found to depend on theparticle's history as well as on its radial position and the wetting propertiesof the fluid, even when the particle's motion occurs on time scales much longerthan the spontaneous adsorption time. The hysteresis is associated with changesin the fluid density in the gap between the particle and the wall, and thesestructural rearrangements persist over surprisingly long times. The force andfree energy exhibit large oscillations with distance when the lattice of thestructured nanoparticle is held in register with that of the tube wall, but notif the particle is allowed to rotate freely. Adsorbed particles are trapped infree energy minima in equilibrium, but if the particle is forced along thechannel the resulting stick-slip motion alters the fluid structure and allowsthe particle to desorb.
机译:分子动力学模拟用于检查滞后效应和纳米流体填充通道壁上颗粒吸附的平衡和非平衡方面之间的区别。发现粒子上的力和系统的亥姆霍兹自由能取决于粒子的历史以及粒子的径向位置和流体的润湿特性,即使粒子的运动发生在比自发吸附时间长得多的时间尺度上。磁滞现象与颗粒和壁之间的间隙中的流体密度的变化有关,并且这些结构重排持续了令人惊讶的长时间。当结构化纳米粒子的晶格与管壁的晶格保持对齐时,力和自由能随距离显示出较大的振荡,但如果粒子自由旋转,则力和自由能会随距离显示较大的振荡。吸附的颗粒在平衡状态下被俘获的自由能极小值,但是如果将颗粒沿着通道推入,则产生的粘滑运动会改变流体结构并允许颗粒解吸。

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