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Molecular dynamics simulation of illite: From particle associations to hydration properties
Abstract Water-in-clay nanopores are one of the hallmarks of the terrestrial weathering and sedimentary environment. However, much of their properties were still poorly understood. In the present work, illite particles were defined as face-face, edge-edge, edge-face, or edge-vertical edge aggregate structures while aggregates were modeled using overlapping-surface and edge-sloping edge contact configurations for randomly placed building blocks. With the increase of moisture content, the proportion of edge-sloping configuration decreased, while surface overlap configuration and enthalpy were the opposite. The pore width increased with the moisture content, with water molecules being primarily distributed within 1 nm of the clay mineral surface. Overall, the molecular dynamics (MD) simulations provided realistic predictions of the nature of hydrated illite nanoparticle combinations that can provide essential insights into the macroscopic structure.
Highlights Hexagonal clay particles are established to replace periodicity. Molecular dynamics explain the particle associations from SEM images. The particle associations elicit the hydration properties of multiple illite pieces.
Molecular dynamics simulation of illite: From particle associations to hydration properties
Abstract Water-in-clay nanopores are one of the hallmarks of the terrestrial weathering and sedimentary environment. However, much of their properties were still poorly understood. In the present work, illite particles were defined as face-face, edge-edge, edge-face, or edge-vertical edge aggregate structures while aggregates were modeled using overlapping-surface and edge-sloping edge contact configurations for randomly placed building blocks. With the increase of moisture content, the proportion of edge-sloping configuration decreased, while surface overlap configuration and enthalpy were the opposite. The pore width increased with the moisture content, with water molecules being primarily distributed within 1 nm of the clay mineral surface. Overall, the molecular dynamics (MD) simulations provided realistic predictions of the nature of hydrated illite nanoparticle combinations that can provide essential insights into the macroscopic structure.
Highlights Hexagonal clay particles are established to replace periodicity. Molecular dynamics explain the particle associations from SEM images. The particle associations elicit the hydration properties of multiple illite pieces.
Molecular dynamics simulation of illite: From particle associations to hydration properties
Jia, Jiwei (author) / Wu, Daoyong (author) / Lin, Jiyu (author) / Jiang, Xingyuan (author)
Applied Clay Science ; 234
2023-01-30
Article (Journal)
Electronic Resource
English
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