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具有短程吸引力的圆柱体的蒙特卡罗模拟。

Monte Carlo simulation of cylinders with short-range attractions.

作者信息

Hatch Harold W, Mahynski Nathan A, Murphy Ryan P, Blanco Marco A, Shen Vincent K

机构信息

Chemical Informatics Research Group, Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380, USA.

Center for Neutron Science and Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, Delaware 19716, USA.

出版信息

AIP Adv. 2018 Sep;8(9):095210. doi: 10.1063/1.5040252. Epub 2018 Sep 12.

DOI:10.1063/1.5040252
PMID:32855837
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7448613/
Abstract

Cylindrical or rod-like particles are promising materials for the applications of fillers in nanocomposite materials and additives to control rheological properties of colloidal suspensions. Recent advances in particle synthesis allows for cylinders to be manufactured with short-ranged attractions to study the gelation as a function of packing fraction, aspect ratio and attraction strength. In order to aid in the analysis of small-angle scattering experiments of rod-like particles, computer simulation methods were used to model these particles with specialized Monte Carlo algorithms and tabular superquadric potentials. The attractive interaction between neighboring rods increases with the amount of locally-accessible surface area, thus leading to patchy-like interactions. We characterize the clustering and percolation of cylinders as the attractive interaction increases from the homogenous fluid at relatively low attraction strength, for a variety of aspect ratios and packing fractions. Comparisons with the experimental scattering results are also presented, which are in agreement.

摘要

圆柱形或棒状颗粒是用于纳米复合材料填料以及控制胶体悬浮液流变特性的添加剂的理想材料。颗粒合成方面的最新进展使得能够制造出具有短程吸引力的圆柱体，以研究作为填充率、长径比和吸引力强度函数的凝胶化过程。为了辅助分析棒状颗粒的小角散射实验，采用计算机模拟方法，利用专门的蒙特卡罗算法和表格超二次势对这些颗粒进行建模。相邻棒之间的吸引相互作用随着局部可及表面积的增加而增强，从而导致类似补丁状的相互作用。对于各种长径比和填充率，我们表征了随着吸引力相互作用从相对低吸引力强度下的均匀流体增加时圆柱体的聚集和渗流情况。还给出了与实验散射结果的比较，二者相符。

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