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Changes in the Interlayer Structure and Thermodynamics of Hydrated Montmorillonite Under Basin Conditions: Molecular Simulation Approaches

Published online by Cambridge University Press:  01 January 2024

Jinhong Zhou ,
Xiancai Lu  and
Edo S. Boek
Jinhong Zhou
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing 210023, China
Xiancai Lu*
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing 210023, China
Edo S. Boek
Affiliation:
Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, UK
*
*E-mail address of corresponding author: [email protected]
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Abstract

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Interlayer swelling of hydrated montmorillonite is an important issue in clay mineralogy. Although the swelling behavior of montmorillonite under ambient conditions has been investigated comprehensively, the effects of basin conditions on the hydration and swelling behaviors of montmorillonite have not been characterized thoroughly. In the present study, molecular dynamics simulations were employed to reveal the swelling behavior and changes in the interlayer structure of Na-montmorillonite under the high temperatures and pressures of basin conditions. According to the calculation of the immersion energy, the monolayer hydrate becomes more stable than the bilayer hydrate at a burial depth of 7 km (at a temperature of 518 K and a lithostatic pressure of 1.04 kbar). With increasing burial depth, the basal spacings of the monolayer and bilayer hydrates change to varying degrees. The density-distribution profiles of interlayer species exhibit variation in the hydrate structures due to temperature and pressure change, especially in the structures of bilayer hydrate. With increasing depth, more Na+ ions prefer to distribute closer to the clay layers. The mobility of interlayer water and ions increases with increasing temperature, while increasing pressure caused the mobility of these ions to decrease.

Keywords

Basin ConditionsHydrationMolecular Dynamics SimulationMontmorilloniteSwelling
Type
Article
Information
Clays and Clay Minerals , Volume 64 , Issue 4 , August 2016 , pp. 503 - 511
Copyright
Copyright © The Clay Minerals Society 2016

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