DOI / Corpus ID 274490649; Molecular dynamics simulation of hydration expansion characteristics of Na vermiculite article{Xu2024MolecularDS title={Molecular dynamics simulation of hydration expansion characteristics of Na vermiculite} author={Tao Xu and Li Hu and Wenhua Zha and Xiaohu Liu and Rengui Huang and Weixin
·Grand canonical Monte Carlo and molecular dynamics simulations were applied to understand the molecular mechanism of ion and water transport in montmorillonite clays as a function of relative humidity RH The variation of basal spacings of montmorillonite as a function of RH predicted based on the swelling free energy profiles was consistent with X ray data The
·The hydration characteristics of shale are closely related to the composition of clay minerals the shale with high illite content is not susceptible to hydration and thus has limited room for pore structure improvement; the shale with high montmorillonite is susceptible to hydration expansion and thus has higher potential of pore structure
·Effect of layer bending on montmorillonite hydration and structure from molecular simulation Volume 72 Conceptual models of smectite hydration include planar flat clay layers that undergo stepwise expansion as successive monolayers of water molecules fill the interlayer regions However X ray diffraction XRD studies indicate the
·In this study the differences in the absorbed water in the montmorillonite illite mudstone and shale were determined separately The TGA was performed under an argon atmosphere with a heating rate of 10 °C/min TGA550 American Ta Instrument Co Ltd This was likely caused by hydration expansion and dispersion of clay minerals in
The hydration expansion of clay minerals in shale is an important factor affecting the sidewall stability of shale gas well The montmorillonite is the main constituent of clay minerals and its hydration mechanism is very important to solve the problem of borehole wall instability in shale gas well In order to further explore the hydration mechanism of the montmorillonite under high
·For research into the performance of montmorillonite gel predecessors have done much work For example Sun Hongjuan et al [10] studied the effect of interlayer metal cations monovalent and divalent cations on the structure and hydration expansion properties of was found that the interlayer metal cations have a small radius and high
·With the development of science and technology the swelling property of montmorillonite with water is no longer only studied by experiment As a powerful means of both theoretical research and experimental measurement computer molecular simulation has been used to study the hydration expansion and interlaminar structure of montmorillonite and the
·The hydration radius of these ions can exceed nm [44] contributing further to the hydration expansion of MMT [45] As the hydration level increases the interlayer spacing of MMT expands reaching nm nm nm and nm for one two three and four layers of water molecules respectively [46] This expansion weakens the
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