Interaction of methane hydrate complexes with smectites: Experimental results compared to molecular models

Martos-Villa, Rubén; Guggenheim, Stephen; Mata, M. Pilar; Sainz‐Díaz, C. Ignacio; Nieto, Fernando

doi:10.2138/am.2014.4570

Cited by 20 publications

(15 citation statements)

References 87 publications

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“…The basis sets used here are double-Z polarized (DZP) following the perturbative polarization scheme. This approach was successfully used in previous calculations on phyllosilicates [76] and hydrated systems [77][78][79]. A uniform mesh with appropriate plane-wave cut-off energy is used to represent the electron density, the local part of the pseudopotential, and the Hartree and exchange-correlation potentials.…”

Section: Computational Methodologymentioning

confidence: 99%

Evidence of Hydrocarbon-Rich Fluid Interaction with Clays: Clay Mineralogy and Boron Isotope Data from Gulf of Cádiz Mud Volcano Sediments

et al. 2020

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Clay dehydration at great depth generates fluids and overpressures in organic-rich sediments that can release isotopically light boron from mature organic matter, producing 10B-rich fluids. The B can be incorporated into the tetrahedral sites of authigenic illite during the illitization of smectite. Therefore, the crystal-chemical and geochemical characterization of illite, smectite or interlayered illite–smectite clay minerals can be an indicator of depth (temperature) and reactions with the basin fluids. The aim of this study was to determine the detailed clay mineralogy, B-content and isotopic composition in illite–smectite rich samples of mud volcanoes from the Gulf of Cádiz, in order to evaluate interactions of hydrocarbon-rich fluids with clays. Molecular modeling of the illite structure was performed, using electron density functional theory (DFT) methods to examine the phenomenon of B incorporation into illite at the atomic level. We found that it is energetically preferable for B to reside in the tetrahedral sites replacing Si atoms than in the interlayer of expandable clays. The B abundances in this study are high and consistent with previous results of B data on interstitial fluids, suggesting that hydrocarbon-related fluids approaching temperatures of methane generation (150 °C) are the likely source of B-rich illite in the studied samples.

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Section: Computational Methodologymentioning

confidence: 99%

Evidence of Hydrocarbon-Rich Fluid Interaction with Clays: Clay Mineralogy and Boron Isotope Data from Gulf of Cádiz Mud Volcano Sediments

et al. 2020

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“…Under natural conditions, silica, clay, or montmorillonite surfaces greatly influence hydrate formation in sediments. 97–102 Accordingly, many studies have focused on the heterogeneous clathrate-hydrate-nucleation behaviors on these surfaces. 83,88,103–105 Recently, Li et al systematically studied the heterogeneous nucleation behavior of methane hydrate in contact with kaolinite particles of various surface properties, including silica–alumina face, alumina–alumina face, and silica–silica face.…”

Section: Anti-hydrate Nucleation Surfacesmentioning

confidence: 99%

Anti-gas hydrate surfaces: perspectives, progress and prospects

Wang

Xiao

et al. 2022

J. Mater. Chem. A

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“…Several FF have been compared, such as Compass (CF) [51], Universal (UF) [52], and INTERFACE [53,54]. The last one has provided good results in previous studies about the interactions of organic molecules with phyllosilicate surfaces [55,56]. To carry out these calculations, we used the Discover and Forcite programs within the Materials Studio package [57].…”

Section: Computational Detailsmentioning

confidence: 99%

Melatonin/Nanoclay Hybrids for Skin Delivery

Borrego-Sánchez¹,

Muñoz‐Santiburcio²,

Viseras³

et al. 2021

Preprint

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Melatonin is a hormone used for treating several disorders. However, its oral administration is problematic due to the variable absorption and extensive first-pass metabolism. The topical application of this drug does not present these disadvantages and can be used for therapeutic and skin protection purposes. The adsorption and release of melatonin in the montmorillonite clay was investigated experimentally and theoretically. The drug-clay interaction products were prepared and characterized, showing a modified and improved diffusion and release of melatonin. The crystal structure and spectroscopic properties of melatonin and melatonin-water-mineral materials were studied by molecular modeling, finding that the adsorption of this drug is energetically favourable, and the results were consistent with the experimental data. Ab initio molecular dynamics simulations with the metadynamics methodology showed the release of melatonin from the confined interlayer nanospace of montmorillonite to the liquid bulk water with a 20 kcal/mol free energy barrier.

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Interaction of methane hydrate complexes with smectites: Experimental results compared to molecular models

Cited by 20 publications

References 87 publications

Evidence of Hydrocarbon-Rich Fluid Interaction with Clays: Clay Mineralogy and Boron Isotope Data from Gulf of Cádiz Mud Volcano Sediments

Evidence of Hydrocarbon-Rich Fluid Interaction with Clays: Clay Mineralogy and Boron Isotope Data from Gulf of Cádiz Mud Volcano Sediments

Anti-gas hydrate surfaces: perspectives, progress and prospects

Melatonin/Nanoclay Hybrids for Skin Delivery

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