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Self-pinning of a nanosuspension droplet: Molecular dynamics simulations

机译:纳米悬浮液滴的自钉扎:分子动力学模拟

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Results are presented from molecular dynamics simulations of Pb(l) nanodroplets containing dispersed Cu nanoparticles (NPs) and spreading on solid surfaces. Three-dimensional simulations are employed throughout, but droplet spreading and pinning are reduced to two-dimensional processes by modeling cylindrical NPs in cylindrical droplets; NPs have radius R-NP congruent to 3 nm while droplets have initial R-0 congruent to 42 nm. At low particle loading explored here, NPs in sufficient proximity to the initial solid-droplet interface are drawn into advancing contact lines; entrainedNPs eventually bind with the underlying substrate. For relatively lowadvancing contact angle theta(adv), self-pinning on entrained NPs occurs; for higher theta(adv), depinning is observed. Self-pinning and depinning cases are compared and forces on NPs at the contact line are computed during a depinning event. Though significant flow in the droplet occurs in close proximity to the particle during depinning, resultant forces are relatively low. Instead, forces due to liquid atoms confined between the particles and substrate dominate the forces on NPs; that is, for the NP size studied here, forces are interface dominated. For pinning cases, a precursor wetting film advances ahead of the pinned contact line but at a significantly slower rate than for a pure droplet. This is because the precursor film is a bilayer of liquid atoms on the substrate surface but it is instead a monolayer film as it crosses over pinning particles; thus, mass delivery to the bilayer structure is impeded.
机译:结果来自包含分散的Cu纳米粒子(NPs)并在固体表面扩散的Pb(l)纳米液滴的分子动力学模拟。整个过程中都使用了三维模拟,但是通过在圆柱液滴中对圆柱NP进行建模,将液滴扩散和钉扎减少为二维过程。 NP具有等于3nm的半径R-NP,而液滴具有等于42nm的初始R-0。在这里探索的低颗粒负载下,与初始固体-液滴界面足够接近的NP被吸入到前进的接触线中。夹带的NP最终与下面的底物结合。对于相对较低的接触角theta(adv),会在夹带的NP上发生自钉扎;对于较高的θ(adv),观察到了脱钉。比较了自固定和自固定的情况,并计算了在自固定事件中接触线对NP的作用力。尽管在钉扎过程中液滴中大量流动发生在紧邻颗粒的位置,但是合力相对较低。取而代之的是,由液体原子限制在颗粒和基质之间的力占主导地位。也就是说,对于此处研究的NP大小,力是界面主导的。对于钉扎情况,前体润湿膜在钉扎接触线之前前进,但速度比纯液滴慢得多。这是因为前体膜是衬底表面上液体原子的双层,但是当它越过钉扎颗粒时,它却是单层膜。因此,阻碍了向双层结构的质量传递。

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