Journal Article10.1021/JP0363287
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
2.7K
TL;DR: In this article, a general force field, CLAYFF, was developed for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions, and the potentials were derived from parametrizations incorporating structural and spectroscopic data for a variety of simple hydrated compounds.
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Abstract: 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...
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Citations
Molecular Simulation Study of Montmorillonite in Contact with Variably Wet Supercritical Carbon Dioxide
TL;DR: In this paper, the authors performed grand canonical Monte Carlo simulations to study the detailed molecular mechanism of intercalation behavior of CO2 in Na-, Ca-, and Mg-montmorillonite exposed to variably hydrated supercritical CO2 at 323.15 K and 90 bar.
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Molecular dynamics simulation of the diffusion of uranium species in clay pores
TL;DR: The study demonstrated that the negatively charged uranyl carbonate complex must be addressed in the safety assessment of potential radioactive waste disposal systems.
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Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF
C.C. Dharmawardhana,Krishan Kanhaiya,Tzu-Jen Lin,Amanda Garley,Marc R. Knecht,Jihan Zhou,Jianwei Miao,Hendrik Heinz +7 more
TL;DR: The function of nanomaterials and biomaterials greatly depends on understanding nanoscale recognition mechanisms, crystal growth and surface reactions as mentioned in this paper, and the Interface Force Field (IFF) and surface mappings.
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Effects of layer-charge distribution on swelling behavior of mixed-layer illite-montmorillonite clays: A molecular dynamics simulation study
Mehdi Ghasemi,Mohammad Sharifi +1 more
TL;DR: Li et al. as discussed by the authors investigated the effect of layer charge distribution on the crystalline swelling and hydration behavior of the most common types of mixed clays, so-called illite-montmorillonite mixed-layer clay (I-Mt MLC) with Na+ and K+ counterions in the presence of different water concentrations.
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Valence Force Field for Layered Double Hydroxide Materials Based on the Parameterization of Octahedrally Coordinated Metal Cations
TL;DR: In this article, a double-well potential was introduced to describe the oxygen-metal-oxygen bending in the octahedral host sheets of layered double hydroxide (LDH) materials.
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