Journal Article10.1021/JP0363287
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
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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
Confinement effects and mechanistic aspects for montmorillonite nanopores.
Xiong Li,Chang Zhu,Zengqiang Jia,Gang Yang +3 more
- 01 Aug 2018
TL;DR: All-atom molecular dynamics simulations have been conducted to address the confinement effects and ion-specific effects for electrolyte solutions within montmorillonite nanopores, where the pore widths vary with a wide range.
44
Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations
TL;DR: This investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.
43
Cs retention and diffusion in C-S-H at different Ca/Si ratio
TL;DR: In this article, the role of the composition in the capacity to retain Cs and diffusivity of these ions in calcium silicate hydrate (C-S-H) gel pores was investigated.
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Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO2 Intercalation Probed by XRD, NMR, and GCMD Simulations
Narasimhan Loganathan,Geoffrey M. Bowers,A. Ozgur Yazaydin,H. Todd Schaef,John S. Loring,Andrey G. Kalinichev,R. James Kirkpatrick +6 more
TL;DR: In situ X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) experiments combined with molecular dynamics simulations using the grand canonical ensemble [grand canonical molecular dynamics (GCMD)] show that the cation size, charge, and solvation energy play critical roles in determining the interlayer expansion of smectite clay minerals when exposed to dry supercritical scCO2 (scCO2) under conditions relevant to petroleum reservoirs and geological CO2 sequestration conditions as mentioned in this paper.
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Effect of layer charge on the crystalline swelling of Na+, K+ and Ca2+ montmorillonites : DFT and molecular dynamics studies
TL;DR: In this article, density functional theory (DFT) calculations were used to obtain atomic-level information on the swelling of montmorillonite and the swelling curves obtained showed that smaller layer charge results in greater swelling but the type of the interlayer cation also has an effect.
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