Characterization of CO2 and mixed methane/CO2 hydrates intercalated in smectites by means of atomistic calculations

Martos-Villa, Rubén; Mata, Pilar; Sainz‐Díaz, C. Ignacio

doi:10.1016/j.jmgm.2014.01.008

Cited by 27 publications

(17 citation statements)

References 54 publications

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“…The stability of CO 2 hydrates inside model silica gels of different pore size has been shown to decrease at the decrease of the pore size from 100 to 6 nm [43,44,45]. However, a stabilisation effect of CO 2 hydrates has been reported in the more confined interlayer space of smectites [46].…”

Section: Accepted Manuscriptmentioning

confidence: 97%

Evidence for the formation of stable CO2 hydrates in zeolite Na Y: Structural characterization by synchrotron X-ray powder diffraction

Arletti

Gigli

Renzo

et al. 2016

Microporous and Mesoporous Materials

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Preferential adsorption of water is a major problem in the processes of CO 2 adsorption on molecular sieves. Adsorption and desorption of CO 2 on partially hydrated zeolite Na-Y have been monitored by in situ synchrotron X-ray powder diffraction. The structural refinement of the CO 2 -saturated diffraction pattern highlighted the formation of tetrameric CO 2 clusters connected by water bridges to the sodium cations of two adjacent faujasite supercages. The CO 2 desorption was followed by collecting a series of diffraction patterns upon heating from room temperature up to 350°C. The hydrated CO 2 clusters are completely desorbed between 250°C and 350°C. This high thermal stability suggests that the formation of hydrated complexes could represent a potentially important mechanism of retention of CO 2 during the regeneration of CO 2 adsorbents.

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Section: Accepted Manuscriptmentioning

confidence: 97%

Evidence for the formation of stable CO2 hydrates in zeolite Na Y: Structural characterization by synchrotron X-ray powder diffraction

Arletti

Gigli

Renzo

et al. 2016

Microporous and Mesoporous Materials

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“…However, it is difficult to find a FF that describes properly mineral and protein structures simultaneously. CVFFH has described well mineral structures and also organic molecules and their interactions with phyllosilicates in previous works ( Martos-Villa et al, 2013 , Martos-Villa et al, 2014 ). This is useful for exploring organics/mineral adsorption complexes ( Sainz-Díaz et al, 2011 ).…”

Section: Models and Computational Methodologymentioning

confidence: 87%

Modeling of the adsorption of a protein-fragment on kaolinite with potential antiviral activity

Awad

Borrego-Sánchez

Escamilla‐Roa

et al. 2020

Applied Clay Science

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This work aimed at studying the potentiality of interactions between kaolinite surfaces and a protein-fragment (350-370 amino acid units) extracted from the glycoprotein E1 in the transmembrane domain (TMD) of hepatitis C virus capsid. A computational work was performed for locating the potential electrostatic interaction sites between kaolinite aluminol and siloxane surfaces and the residues of this protein-fragment ligand, monitoring the possible conformational changes. This hydrated neutralized kaolinite/protein-fragment system was simulated by means of molecular modeling based on atomistic force fields based on empirical interatomic potentials and molecular dynamic (MD) simulations. The MD calculations indicated that the studied protein-fragment interacted with the kaolinite surfaces with an exothermic process and structural distortions were observed, particularly with the hydrophilic aluminol surface by favorable adsorption energy. The viral units isolation or trapping by the adsorption on the kaolinite nanoparticles producing structural distortion of the peptide ligands could lead to the blockage of the entry on the receptor and hence a lack of viral activity would be produced. Therefore, these findings with the proposed insights could be an useful information for the next experimental and development studies in the area of discovering inhibitors of the global challenged hepatitis and other pathogenic viruses based on the phyllosilicate surface activity. These MD studies can be extended to other viruses like the COVID-19 interacting with silicate minerals surfaces.

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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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Characterization of CO2 and mixed methane/CO2 hydrates intercalated in smectites by means of atomistic calculations

Cited by 27 publications

References 54 publications

Evidence for the formation of stable CO2 hydrates in zeolite Na Y: Structural characterization by synchrotron X-ray powder diffraction

Evidence for the formation of stable CO2 hydrates in zeolite Na Y: Structural characterization by synchrotron X-ray powder diffraction

Modeling of the adsorption of a protein-fragment on kaolinite with potential antiviral activity

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

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