Computer simulations of cations order‐disorder in 2:1 dioctahedral phyllosilicates using cation‐exchange potentials and monte carlo methods

Palin, Erika J.; Dove, Martin T.; Redfern, Simon A. T.; Ortega‐Castro, Joaquín; Sainz‐Díaz, C. Ignacio; Hernández-Laguna, Alfonso

doi:10.1002/qua.24703

Cited by 10 publications

(10 citation statements)

References 70 publications

(121 reference statements)

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“…Thus, it is necessary to build a muscovite model with explicit arrangement of Al for comprehensive investigation of V substitution. The isomorphic substitutions in 2:1 dioctahedral phyllosilicates show a considerable short-range order but no long-range order [17,18]. Previous theoretical and experimental studies on muscovite found an ordered distribution of the cations in the T sheet with the Loewenstein Al-avoidance rule [19][20][21].…”

Section: Structure and Modelsmentioning

confidence: 99%

Optimal Location of Vanadium in Muscovite and Its Geometrical and Electronic Properties by DFT Calculation

et al. 2017

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Vanadium-bearing muscovite is the most valuable component of stone coal, which is a unique source of vanadium manufacture in China. Numbers of experimental studies have been carried out to destroy the carrier muscovite's structure for efficient extraction of vanadium. Hence, the vanadium location is necessary for exploring the essence of vanadium extraction. Although most infer that vanadium may substitute for trivalent aluminium (Al) as the isomorphism in muscovite for the similar atomic radius, there is not enough experimental evidence and theoretical supports to accurately locate the vanadium site in muscovite. In this study, the muscovite model and optimal location of vanadium were calculated by density functional theory (DFT). We find that the vanadium prefers to substitute for the hexa-coordinated aluminum of muscovite for less deformation and lower substitution energy. Furthermore, the local geometry and relative electronic properties were calculated in detail. The basal theoretical research of muscovite contained with vanadium are reported for the first time. It will make a further influence on the technology development of vanadium extraction from stone coal.

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Section: Structure and Modelsmentioning

confidence: 99%

Optimal Location of Vanadium in Muscovite and Its Geometrical and Electronic Properties by DFT Calculation

et al. 2017

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“…17−19 It was shown that Mg cations are preferentially dispersed, whereas Fe cations tend to form either clusters or chains. 19 Recently, Lavikainen and coworkers 20 used the density functional theory (DFT) approach to study the interaction of octahedral and tetrahedral charged substitutions in tv dioctahedral smectites. Accordingly, these substitutions tend to be dispersed in the layer structure.…”

Section: ■ Introductionmentioning

confidence: 99%

Crystal-Chemical Composition of Dicoctahedral Smectites: An Energy-Based Assessment of Empirical Relations

Kaufhold

Kremleva

Krüger

et al. 2017

ACS Earth Space Chem.

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The experimental characterization of various dioctahedral smectites reveals weak correlations between the ratio of cis- and trans-vacant layer structures, fraction of charge in the tetrahedral sheet, and iron content. These correlations are demonstrated by two independent sample sets examined in different laboratories and, hence, are considered to be significant. For these relations to be rationalized and corroborated, accurate relative energies and ion exchange energies of a set of model minerals were determined by quantum chemical density functional calculations. Accordingly, one may trace these empirical correlations mainly back to energy relations and rationalize some deviating smectites by their particular history of formation.

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“…The regularity of the pillar alignment relies on nonbondinge lectrostatic repulsions between pillars and therefore ah omogeneous charged ensity is crucial.I nn aturalc lays like montmorillonite isomorphous substitution inevitably leads to segregation of different octahedral cations accompanied by chargeh eterogeneities and disables them as hosts for MOPS. [21] Only when increasing the impact of entropy in am elt synthesis [22] layered silicates with homogenous charge density suitable for MOPS are accessible.…”

Section: It'sa Ll About Functional Holes!mentioning

confidence: 99%

Microporous Organically Pillared Layered Silicates (MOPS): A Versatile Class of Functional Porous Materials

Rieß

Senker

Schobert

et al. 2018

Chemistry A European J

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The design of microporous hybrid materials, tailored for diverse applications, is a key to address our modern society's imperative of sustainable technologies. Prerequisites are flexible customization of host-guest interactions by incorporating various types of functionality and by adjusting the pore structure. On that score, metal-organic frameworks (MOFs) have been the reference in the past decades. More recently, a new class of microporous hybrid materials emerged, microporous organically pillared layered silicates (MOPS). MOPS are synthesized by simple ion exchange of organic or metal complex cations in synthetic layered silicates. MOFs and MOPSs share the features of "component modularity" and "functional porosity". While both, MOFs and MOPS maintain the intrinsic characteristics of their building blocks, new distinctive properties arise from their assemblage. MOPS are unique since allowing for simultaneous and continuous tuning of micropores in the sub-Ångström range. Consequently, with MOPS the adsorbent recognition may be optimized without the need to explore different framework topologies. Similar to the third generation of MOFs (also termed soft porous crystals), MOPS are structurally ordered, permanently microporous solids that may also show a reversible structural flexibility above a distinct threshold pressure of certain adsorbents. This structural dynamism of MOPS can be utilized by meticulously adjusting the charge density of the silicate layers to the polarizability of the adsorbent leading to different gate opening mechanisms. The potential of MOPS is far from being fully explored. This Concept article highlights the main features of MOPS and illustrates promising directions for further research.

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Computer simulations of cations order‐disorder in 2:1 dioctahedral phyllosilicates using cation‐exchange potentials and monte carlo methods

Cited by 10 publications

References 70 publications

Optimal Location of Vanadium in Muscovite and Its Geometrical and Electronic Properties by DFT Calculation

Optimal Location of Vanadium in Muscovite and Its Geometrical and Electronic Properties by DFT Calculation

Crystal-Chemical Composition of Dicoctahedral Smectites: An Energy-Based Assessment of Empirical Relations

Microporous Organically Pillared Layered Silicates (MOPS): A Versatile Class of Functional Porous Materials

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