A computational investigation of the Al/Fe/Mg order-disorder behavior in the dioctahedral sheet of phyllosilicates

Palin, Erika J.; Dove, Martin T.; Hernández-Laguna, Alfonso; Sainz‐Díaz, C. Ignacio

doi:10.2138/am-2004-0119

Cited by 30 publications

(23 citation statements)

References 20 publications

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“…[70,71] The segregation of Mg is consistent with experimentally observed behavior in smectites, illites [12] and nontronites. The clustering of Fe is in agreement with experimental results for natural illites and smectites from IR and NMR experiments and from RMC simulations based thereon.…”

Section: Review Wwwq-chemorgsupporting

confidence: 86%

“…We next considered the case of the octahedral phyllosilicate sheet, and the ordering behavior of the binary systems Al-Fe, Al-Mg, and Fe-Mg. [37,59,60] We will show later in Open circles indicate Si and filled circles Al (from Palin and Dove [71] with permission from America Mineralogical Society).…”

Section: Case Studiesmentioning

confidence: 99%

“…These three samples are discussed here to illustrate the wide variety of possible behavior that can be obtained with only one set of J parameters, that is, by varying only the , [60] and Palin et al [71] with permission from American Mineralogical Society).…”

Section: Review Wwwq-chemorgmentioning

confidence: 99%

“…This simulation is thus equivalent to that shown in Figure 10a; there is no long-range order at low temperature. There is a certain degree of short-range order, with Al atoms [71] with permission from American Mineralogical Society), (e) 7:4:1 (from Palin [65] ), (f ) 3:2:1 (from Sainz-D ıaz et al [60] with permission from American Mineralogical Society).…”

Section: Review Wwwq-chemorgmentioning

confidence: 99%

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

Palin

Dove

Redfern

et al. 2014

Int J of Quantum Chemistry

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This article reviews the use of Monte Carlo methods with cation-exchange potentials and effective Hamiltonians, based on empirical potentials and quantum-mechanical calculations, for the study of cation ordering in phyllosilicates. The basic methodology is described, and the application of the methods is illustrated with a number of key example case studies. These include Al-Si ordering in muscovite, Al-Fe-Mg ordering (both binary and ternary compositions) in the octahedral illite/smectite sheet, examination of the ordering behavior of phengite, in which the octahedral sites are occupied by Al and Mg and the tetrahedral sites by Al and Si, and Al-Si ordering in the tetrahedral phyllosilicate sheet with variable Al:Si ratio. In several cases, complex ordering processes were found. The essential conclusion from this work is that computer simulation studies of this nature can be a valuable tool in ordering studies of many nanomaterials.

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Section: Review Wwwq-chemorgsupporting

confidence: 86%

Section: Case Studiesmentioning

confidence: 99%

Section: Review Wwwq-chemorgmentioning

confidence: 99%

Section: Review Wwwq-chemorgmentioning

confidence: 99%

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

Palin

Dove

Redfern

et al. 2014

Int J of Quantum Chemistry

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“…In the meta configuration, Mg 2+ and Al 3+ are always second neighbors, and are therefore the most stable configuration. Definitively, these energy differences come from the different interactions between both Al 3+ and Mg 2+ cations as first, second and third neighbors in the octahedral network [50,51]. Besides, the different configurations can also have different interactions with the interlayer cations [52] and atomic groups.…”

Section: Resultsmentioning

confidence: 99%

Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models

et al. 2014

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The effect on the vibrational spectrum of the hydroxy groups in dioctahedral 2:1 phyllosilicates of the isomorphous cation substitution of Mg(2+) by Al(3+) in the octahedral sheet was investigated at the DFT level. Ortho, meta and para Mg(2+) configurational polymorphs were defined. The theoretical vibration frequencies of OH groups depend significantly on the nature of the cations they are joined with. Theoretical values are spread out over narrow ranges: 3,612-3,626 cm(-1) for ν(AlOHMg), 3,604-3,606 cm(-1) for ν(AlOHAl), and 3,657-3,660 cm(-1) for ν(MgOHMg); 803-830 cm(-1) for δ(AlOHMg), 877 cm(-1) for δ(AlOHAl), and 693-711 cm(-1) for δ(MgOHMg), in agreement with known experimental values. From the intensities of the XOHY bands, we observe that the vibrational adsorptivities of the ν(OH) vibrations are not the same for all XOHY groups, and that ν(MgOHMg) absorptivity is much lower than that of ν(AlOHAl). These theoretical results should be taken into account in quantitative analysis of experimental vibrational studies in clay minerals, introducing different molar extinction coefficients in the Lambert-Beer law to determine the relative concentrations of both cationic arrangements.

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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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A computational investigation of the Al/Fe/Mg order-disorder behavior in the dioctahedral sheet of phyllosilicates

Cited by 30 publications

References 20 publications

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

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

Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models

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

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