Browsing ELibrary by Author "Sainz-Díaz C.I."

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A COMPUTATIONAL INVESTIGATION OF THE AL/FE/MG ORDER-DISORDER BEHAVIOR IN THE DIOCTAHEDRAL SHEET OF PHYLLOSILICATES

Palin E.J.; Dove M.T.; Hernández-Laguna A.; Sainz-Díaz C.I. (2004)

In previous papers, we investigated via Monte Carlo simulation the order-disorder behavior of an individual octahedral phyllosilicate sheet, with respect to two-species systems Al/Fe, Al/Mg, and Fe/Mg, and some three-species ...
ANALYSIS OF CATION DISTRIBUTION IN THE OCTAHEDRAL SHEET OF DIOCTAHEDRAL 2:1 PHYLLOSILICATES BY USING INVERSE MONTE CARLO METHODS

Sainz-Díaz C.I.; Cuadros J.; Hernández-Laguna A. (2001)

An inverse Monte Carlo (MC) method was developed to determine the distribution of octahedral cations (Al3+, Fe3+, and Mg2+) in bentonite illite–smectite (I–S) samples (dioctahedral 2:1 phyllosilicates) using FT–IR and 27Al ...
CRYSTALLOGRAPHIC PROPERTIES OF THE CALCIUM PHOSPHATE MINERAL, BRUSHITE, BY MEANS OF FIRST PRINCIPLES CALCULATIONS

Sainz-Díaz C.I.; Villacampa A.; Otálora F. (2004)

A crystalline form of hydrated calcium phosphate, brushite (CaHPO(4)(.)2H(2)O), has been studied by means of total energy First Principles calculations based on the Density Functional Theory (DFT) approximation. The ...
EFFECT OF THE TETRAHEDRAL CHARGE ON THE ORDER-DISORDER OF THE CATION DISTRIBUTION IN THE OCTAHEDRAL SHEET OF SMECTITES AND ILLITES BY COMPUTATIONAL METHODS

Sainz-Díaz C.I.; Hernández-Laguna A.; Palin E.J.; Dove M.T. (2004)

The order-disorder behavior of the isomorphous cation substitution of the octahedral sheet of phyllosilicates was investigated by Monte Carlo simulations based only on atomistic models in some threespecies systems Al/Fe/Mg ...
HYDROGEN BONDING AND VIBRATIONAL PROPERTIES OF HYDROXY GROUPS IN THE CRYSTAL LATTICE OF DIOCTAHEDRAL CLAY MINERALS BY MEANS OF FIRST PRINCIPLES CALCULATIONS

Botella V.; Timon V.; Escamilla-Roa E.; Hernández-Languna A.; Sainz-Díaz C.I. (2004)

The hydroxy groups of the crystal lattice of dioctahedral 2:1 phyllosilicates were investigated by means of quantum-mechanical calculation. The standard Kohn-Sham self-consistent density functional theory (DFT) method was ...
ISOMORPHOUS CATION SUBSTITUTION IN DIOCTAHEDRAL PHYLLOSILICATES BY MEANS OF AB INITIO QUANTUM MECHANICAL CALCULATIONS ON CLUSTERS

Timón V.; Botella V.; Sainz-Díaz C.I.; Hernández-Laguna A. (2003)

The geometrical features and electronic structure of molecular cluster models of two edge-sharing octahedrally coordinated cations, with and without a ring of six silica tetrahedra coupled to the two octahedra, were studied ...
MONTE CARLO SIMULATIONS OF ORDERING OF AL, FE, AND MG CATIONS IN THE OCTAHEDRAL SHEET OF SMECTITES AND ILLITES

Sainz-Díaz C.I.; Hernández-Laguna A.; Palin E.J.; Dove M.T. (2003)

The ordering of Al3+, Fe3+, and Mg2+ cations along the octahedral sheet in dioctahedral 2:1 phyllosilicates was studied theoretically. The distribution of Fe3+/Mg2+ was studied in the octahedral sheet and is compared with ...
PYROPHYLLITE DEHYDROXYLATION PROCESS BY FIRST PRINCIPLES CALCULATIONS

Sainz-Díaz C.I.; Escamilla-Roa E.; Hernández-Laguna A. (2004)

The crystal structure of triclinic pyrophyllite and its dehydroxylate derivative was studied with quantum mechanical calculations. The standard Kohn-Sham self-consistent density functional theory (DFT) was used through a ...
QUANTUM MECHANICAL CALCULATIONS OF DIOCTAHEDRAL 2:1 PHYLLOSILICATES: EFFECT OF OCTAHEDRAL CATION DISTRIBUTIONS IN PYROPHYLLITE, ILLITE, AND SMECTITE

Sainz-Díaz C.I.; Timón V.; Botella V.; Artacho E.; Hernández-Laguna A. (2002)

The structure of dioctahedral 2:1 phyllosilicates with different interlayer charge was studied theoretically using ab initio calculations. The standard Kohn-Sham self-consistent density functional method was used in the ...
QUANTUM MECHANICAL CALCULATIONS OF TRANS-VACANT AND CIS-VACANT POLYMORPHISM IN DIOCTAHEDRAL 2:1 PHYLLOSILICATES

Sainz-Díaz C.I.; Escamilla-Roa E.; Hernández-Laguna A. (2005)

Trans-vacant and cis-vacant polymorphs of smectites and illites were distinguished by studying different cation substitutions in octahedral and tetrahedral sheets and in the interlayer. The standard Kohn-Sham self-consistent ...

Browsing ELibrary by Author "Sainz-Díaz C.I."

Browsing ELibrary by Author "Sainz-Díaz C.I."

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