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Molecular Dynamics Simulation in the Interlayer of Mixed-Layer Clays Due to Hydration and Swelling Mechanism by Yang, Yu (author);Adhikari, Sanjeev (author);Xu, Guoyuan (author) is a Materials Science article available to read on EtoBox.

What is Molecular Dynamics Simulation in the Interlayer of Mixed-Layer Clays Due to Hydration and Swelling Mechanism about?

The swelling behavior of clay minerals is widely known for its importance in soil and environmental sciences and its detrimental effects in engineering fields. Although more than 70 percent of all clays are of mixed-layer types, the vast majority of the previous experiments and simulations are focused on pure clays, which cause the swelling mechanism of the widespread mixed-layer clay (MLC) and its role in soils are little understood, especially the most common illite-montmorillonite (I-M) mixed-layer clay (MLC). This paper reports on a molecular dynamics (MD) study of the differences in swelling behavior between I-M MLCs containing K+ and Na+ and Na-montmorillonite (MMT). It captures the evolution of quantitative properties such as basal spacing d, interaction energy, and many hydrogen bonds in the clay interlayer, increasing hydration for the first time through the scripts. It is found that MLCs have smaller swellings than Na-MMT due to the asymmetric interlayer charges and mixed counterions in the I-M interlayer. However, in terms of the interaction energy for the in-depth reason of swelling, it is found that the clay-clay interaction energy and the clay-ion interaction energy d

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Author

Yang, Yu (author);Adhikari, Sanjeev (author);Xu, Guoyuan (author)

Publisher

MDPI AG

Published

2021

Language

EN

Field

Materials Science (Physical Sciences)