The fate of chemical and radioactive wastes in the environment is related to the ability of natural phases to attenuate and immobilize contaminants through chemical sorption and precipitation processes. Our understanding of these complex processes at the atomic level is provided by a few experimental and analytical methods such as X-ray absorption and NMR spectroscopies. However, due to complexities in the structure and composition of clay and other hydrated minerals, and the inherent uncertainties of the experimental methods, it is important to apply theoretical molecular models for a fundamental atomic-level understanding, interpretation, and prediction of these phenomena. In this effort, we have developed a general force field, CLAYFF, suitable for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions. Interatomic potentials were derived from parametrizations incorporating structural and spectroscopic data for a variety of simple hydrated compounds. A...

Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field

Molecular dynamics computer simulations are performed to study the structure and dynamical behavior of chloride and associated cations at the interfaces between aqueous solutions and portlandite (C...

Molecular Dynamics Modeling of Chloride Binding to the Surfaces of Calcium Hydroxide, Hydrated Calcium Aluminate, and Calcium Silicate Phases

The micro- to nano-sized nature of layered materials, particularly characteristic of naturally occurring clay minerals, limits our ability to fully interrogate their atomic dispositions and crystal structures. The low symmetry, multicomponent compositions, defects, and disorder phenomena of clays and related phases necessitate the use of molecular models and modern simulation methods. Computational chemistry tools based on classical force fields and quantum-chemical methods of electronic structure calculations provide a practical approach to evaluate structure and dynamics of the materials on an atomic scale. Combined with classical energy minimization, molecular dynamics, and Monte Carlo techniques, quantum methods provide accurate models of layered materials such as clay minerals, layered double hydroxides, and clay–polymer nanocomposites.

Molecular models and simulations of layered materials

The theoretical infrared spectrum of kaolinite [Al2Si2O5(OH)4, triclinic] was computed using ab initio quantum mechanical calculations. Calculations were performed using the Density Functional Theory and the generalized gradient approximation. The low-frequency dielectric tensor of kaolinite was determined as a function of the light frequency using linear response theory. The IR spectrum was then calculated using a model that takes into account the shape and size of kaolinite particles. A remarkable agreement was obtained between theory and experiment, especially on the position of the stretching bands of OH groups. This agreement provides a firm basis for the interpretation of the IR spectrum of kaolinite in terms of structural parameters.

First-principles modeling of the infrared spectrum of kaolinite

A review on sustainable synthesis of zeolite from kaolinite resources via hydrothermal process

The structure and vibrational spectra of kaolinite have been investigated by the joint use of vibrational spectroscopic techniques and of computational methods. The derived potential is based on ab initio calculations of molecular models and tested in normal mode analyses and molecular dynamics simulations. The calculated structural parameters and vibrational spectra are in a good agreement with experimental data. Taking into account the sensitivity of Raman spectra in the lattice region to the structural characteristics, the spectra were examined in more detail, using different models to compute the polarizability tensor of the system. A complete assignment of the bands observed in the experimental spectra is suggested on the basis of the calculated infrared, Raman and power spectra.

Vibrational Spectra and Structure of Kaolinite: A Computer Simulation Study

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Vibrational Spectra and Structure of Kaolinite: A Computer Simulation Study