期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 186, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2020.110037
关键词
Kaolinite layer; Nanoscroll; Atomistic simulation
资金
- National Research, Development and Innovation Office (NKFIH) [K124353]
- [GINOP-2.3.2-15-2016-00053]
Through classical molecular dynamics simulation, it was found that the curling behavior of kaolinite nanolayers is influenced by force field details and interaction treatment, potentially resulting in two curling directions.
Since kaolinite nanolayers potentially have many important applications, it is crucial to determine the factors that govern their curling behavior. The curling of a single-layer, free-standing kaolinite nanoparticle consisting of nearly 1 million atoms is studied with classical molecular dynamics simulation. Two up-to-date force fields are employed to describe the atomic interactions in the clay. The influence of force field details and of the use of different treatments of interactions (long range correction, potential cut-off radius) on the curling direction is systematically examined. That includes a practically infinite potential cut-off, which means that all atomic interactions are considered explicitly. For every inspected case, the structure is characterized by the overall shape of the particle, the axis of roll-up and particular bond lengths and angles. Both of the two possible curling directions are detected in the present simulations, which contradicts the crystallographic assumption that the constituent tetrahedral sheet can exclusively be on the concave side of curled kaolinite nanolayers.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据