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首页> 外文期刊>The Journal of Chemical Physics >Molecular simulation of translational and rotational diffusion of Janus nanoparticles at liquid interfaces
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Molecular simulation of translational and rotational diffusion of Janus nanoparticles at liquid interfaces

机译:Janus纳米粒子在液体界面上平移和旋转扩散的分子模拟

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摘要

We perform molecular dynamics simulations to understand the translational and rotational diffusion of Janus nanoparticles at the interface between two immiscible fluids. Considering spherical particles with different affinity to fluid phases, both their dynamics as well as the fluid structure around them are evaluated as a function of particle size, amphiphilicity, fluid density, and interfacial tension. We show that as the particle amphiphilicity increases due to enhanced wetting of each side with its favorite fluid, the rotational thermal motion decreases. Moreover, the in-plane diffusion of nanoparticles at the interface becomes slower for more amphiphilic particles, mainly due to the formation of a denser adsorption layer. The particles induce an ordered structure in the surrounding fluid that becomes more pronounced for highly amphiphilic nanoparticles, leading to increased resistance against nanoparticle motion. A similar phenomenon is observed for homogeneous particles diffusing in bulk upon increasing their wettability. Our findings can provide fundamental insight into the dynamics of drugs and protein molecules with anisotropic surface properties at biological interfaces including cell membranes. (C) 2015 AIP Publishing LLC.
机译:我们进行分子动力学模拟,以了解Janus纳米粒子在两种不混溶流体之间的界面处的平移和旋转扩散。考虑到对流体相具有不同亲和力的球形颗粒,根据颗粒大小,两亲性,流体密度和界面张力来评估它们的动力学以及它们周围的流体结构。我们显示,由于颗粒两亲性的增加是由于其最喜欢的流体两侧的润湿性增强,旋转热运动降低了。此外,对于更多两亲性颗粒,纳米颗粒在界面处的面内扩散变慢,这主要是由于形成了致密的吸附层。颗粒在周围的流体中诱导出有序的结构,对于高度两亲的纳米颗粒,这种结构变得更加明显,从而导致对纳米颗粒运动的抵抗力增强。对于均质颗粒,随着其润湿性的增加而散开扩散,观察到类似现象。我们的发现可以提供对包括细胞膜在内的生物界面具有各向异性表面特性的药物和蛋白质分子动力学的基本认识。 (C)2015 AIP Publishing LLC。

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