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三维固定球形散射体中厚针动态时无扩散增强。

Absence of enhanced diffusion in the dynamics of a thick needle through three-dimensional fixed spherical scatterers.

机构信息

Center for Computational and Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia, USA.

出版信息

J Phys Chem B. 2011 Apr 21;115(15):4412-8. doi: 10.1021/jp201867f. Epub 2011 Mar 31.

Abstract

The existence of three regimes in the dynamics of a thin needle-like particle diffusing through a two-dimensional random array of scatterers as the needle length is varied relative to the scatterer density was previously seen in a series of simulations. The first regime occurs at low density when the needle's diffusion follows the expected Enskog behavior. An intermediate regime gives rise to enhanced diffusion after a critical density of scatterers is reached, a manifestation of the suppression of librational motion as the needle is confined to effectively thinner but longer tubes. The third regime occurs at high scatterer density with the particle dynamics characteristic of a glass. In this article, we investigate whether the tubes seen in the second regime persist in a three-dimensional array of scatterers. The fact that the enhanced regime is not observed in a three-dimensional random array of scatterers suggests that the effective tubes formed by the moving needle are fragile structures highly dependent on dimensionality.

摘要

在一系列模拟中,我们观察到在一个二维散射体随机阵列中,随着针的长度相对于散射体密度的变化,一个薄针状粒子的扩散存在三种状态。第一种状态是在低密度时,针的扩散遵循预期的 Enskog 行为。第二种状态是在达到一个临界散射体密度后出现增强的扩散,这是由于当针被限制在更细但更长的管内时,摆动运动被抑制的表现。第三种状态是在高散射体密度下,粒子动力学表现为玻璃态。在本文中,我们研究了在三维散射体阵列中是否存在第二种状态下的管。事实上,在三维随机散射体阵列中观察不到增强的状态,这表明由运动的针形成的有效管是高度依赖于维度的脆弱结构。

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