Modeling the response of pyrophyllite interlayer to applied stress using steered molecular dynamics
Modeling the response of pyrophyllite interlayer to applied stress using steered molecular dynamics
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DOI：
10.1346/ccmn.2005.0530207
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发表时间：
2005-04
影响因子：
2.2
通讯作者：
D. Katti;S. Schmidt;Pijush K. Ghosh;K. Katti
中科院分区：
文献类型：
--
作者：
D. Katti;S. Schmidt;Pijush K. Ghosh;K. Katti
叶蜡石是表现出膨胀的其他蒙皂石族矿物的前体。叶蜡石的矿物结构可以通过适当的类质同象取代而导致蒙皂石组中的其他矿物，包括蒙脱石。在这项工作中，叶蜡石夹层的原子模型的构建。夹层的响应进行了评价，使用转向分子动力学模拟。在操纵分子动力学中，外力被施加到单个原子上，以研究模型对外力的响应。在这项工作中，力被施加到表面粘土原子，以评估在粘土层之间的夹层中的位移与施加的应力。本文介绍了模型的建立、模拟过程和模拟结果。模拟结果表明，在外加荷载作用下，变形主要发生在夹层中。粘土层显示出相对较小的变形。结果表明，外应力与夹层位移呈线性关系。给出了夹层的应力-变形关系。
Pyrophyllite is the precursor to other smectite-group minerals which exhibit swelling. The mineral structure of pyrophyllite can lead to other minerals in the smectite group, including montmorillonite, through appropriate isomorphous substitutions. In this work, an atomic model of the pyrophyllite interlayer was constructed. The response of the interlayer was evaluated using steered molecular dynamics simulations. In steered molecular dynamics, external forces were applied to individual atoms to study the response of the model to applied forces. In this work, forces are applied to the surface clay atoms to evaluate the displacement vs. applied stress in the interlayer between clay layers. This paper describes the construction of the model, the simulation procedure, and the results of the simulations which show that under the applied loading, deformation occurs mainly in the interlayer. The clay layers show relatively little deformation. The results show that the relationship between applied stress and displacement of the interlayer is linear. The stress-deformation relationship for the interlayer is presented.