Molecular Simulation Study of Montmorillonite in Contact with Water
KAUST DepartmentChemical Engineering Program
Computational Transport Phenomena Lab
Earth Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2019-01-04
Print Publication Date2019-01-23
Permanent link to this recordhttp://hdl.handle.net/10754/630867
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AbstractGrand 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 hydration of the montmorillonite shows the following well-known order: Mg2+ > Ca2+ > Sr2+ > Li+ > Na+ > K+. The relative contribution of water on external surfaces only becomes significant close to the saturation pressure. However, this behavior for K-montmorillonite starts to occur well below the saturation pressure due to the clay-swelling inhibition by potassium ions. The diffusion of water and ions generally increases with RH in all samples. However, for samples with weakly hydrated ions, the water mobility in thin films adsorbed on external basal surfaces of clay can be higher than that in the water-saturated mesopores. For a given RH, mobility of interlayer species is typically lower than that from the external surfaces. The results of the simulations were applied to interpret recent laboratory measurements of ion mobility with changing RH. We also assess the effect of layer charge distribution on such sorption and diffusion processes.
CitationLi Y, Narayanan Nair AK, Kadoura A, Yang Y, Sun S (2019) Molecular Simulation Study of Montmorillonite in Contact with Water. Industrial & Engineering Chemistry Research. Available: http://dx.doi.org/10.1021/acs.iecr.8b05125.
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Y.L., A.K.N.N., and Y.Y. gratefully acknowledge computational facilities provided at KAUST.
PublisherAmerican Chemical Society (ACS)