Mesoscale simulation of aggregation of imogolite nanotubes from potential of mean force interactions
Mesoscale simulation of aggregation of imogolite nanotubes from potential of mean force interactions
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DOI：
10.1080/00268976.2019.1660817
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发表时间：
2019-09
影响因子：
1.7
通讯作者：
Hejian Zhu;A. Whittle;R. Pellenq;K. Ioannidou
中科院分区：
文献类型：
--
作者：
Hejian Zhu;A. Whittle;R. Pellenq;K. Ioannidou
胶体粘土矿物颗粒的团聚体对控制土壤的力学性质和运移性质起着重要作用。在分子动力学模拟的帮助下，以前研究了片状蒙脱土颗粒的相互作用和聚集。本文研究了圆柱状的类伊毛戈兰层状硅酸盐纳米管的聚集行为。纳米尺度的MD模拟进行了两个纳米管之间的平均力的潜力。该PMF然后被用于介观尺度模拟，该模拟表示通过粗粒化的元素纳米管之间的相互作用。我们研究了水分子在弯曲表面的分布，以及表面电荷密度和管长对聚集的影响。发现较短的纳米管形成较大的堆叠。图形摘要
The aggregation of colloidal clay mineral particles plays an important role in controlling the mechanical and transport properties of soils. Interactions and aggregation of plate-like montmorillonite particles were previously studied with the help of Molecular Dynamics (MD) simulation. This paper investigates the aggregation of cylindrical imogolite-like phyllosilicate nanotubes. Nano-scale MD simulations are carried out to find the potential of mean force between two nanotubes. This PMF is then used in a mesoscale simulation that represents interactions between elemental nanotubes through coarse-graining. We investigate the distribution of water molecules around the curved surfaces, and the effects of the surface charge density and tube length on aggregation. Shorter nanotubes were found to form larger stacks. GRAPHICAL ABSTRACT