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Molecular models of birnessite and related hydrated layered minerals
-
Randall T. Cygan
,
Jeffrey E. Post
Veröffentlicht/Copyright:
2. April 2015
Abstract
Birnessite and other charged layered manganese oxide minerals exhibit interlayers with variable cation-water behavior that controls many environmentally important cation exchange, adsorption, and redox processes. The occurrence of birnessite phases as fine-grained materials with corresponding high-surface areas makes them effective in controlling soil sediment and groundwater compositions, but difficult to structurally characterize using conventional analytical methods. Molecular simulations provide an alternative approach in which many details of bulk and interlayer structure can be ascertained to supplement and interpret the experimental findings. Classical and electronic structure methods are used to evaluate Na-, K-, and Ba-birnessite phases. Computational results compare favorably with structures obtained by synchrotron X-ray diffraction and difference electron Fourier mapping of the interlayer region. Based on the analysis of the 1 ns atomic trajectories, dynamics of water molecules is enhanced in the interlayer of K-birnessite relative to the limited motion of water molecules and cations in the other birnessite phases. Molecular dynamics simulations of ranciéite, a complex layered manganese oxide having octahedral vacancies, indicate multiple sites for Ca2+ in the interlayer. In addition to manganese layer charge and layer structure, the hydration enthalpy for the interlayer cation affects the structure and dynamics of the interlayer in birnessite minerals.
Received: 2011-7-20
Accepted: 2012-4-23
Published Online: 2015-4-2
Published in Print: 2012-8-1
© 2015 by Walter de Gruyter Berlin/Boston
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Schlagwörter für diesen Artikel
Birnessite;
ranciéite;
manganese;
interlayer;
water;
hydration;
molecular dynamics;
DFT
Artikel in diesem Heft
- Actinides in Geology, Energy, and the Environment. Petrography and geochronology of the Pele Mountain quartz-pebble conglomerate uranium deposit, Elliot Lake District, Canada
- Celadonite in continental flood basalts of the Columbia River Basalt Group
- Thermodynamics of manganese oxides: Effects of particle size and hydration on oxidation-reduction equilibria among hausmannite, bixbyite, and pyrolusite
- Grossular: A crystal-chemical, calorimetric, and thermodynamic study
- Redetermination of high-temperature heat capacity of Mg2SiO4 ringwoodite: Measurement and lattice vibrational model calculation
- Thermal behavior of realgar As4S4, and of arsenolite As2O3 and non-stoichiometric As8S8+x crystals produced from As4S4 melt recrystallization
- Thermodynamics of the magnetite-ulvöspinel (Fe3O4-Fe2TiO4) solid solution
- Raman spectroscopy of (Ca,Mg)MgSi2O6 clinopyroxenes
- In-situ Raman spectroscopic study of sulfur speciation in oxidized magmatic-hydrothermal fluids
- Structural anisotropy and annealing-induced nanoscale atomic rearrangements in metamict titanite
- Hydrous fluid as the growth media of natural polycrystalline diamond, carbonado: Implication from IR spectra and microtextural observations
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- Controlled morphogenesis of amorphous silica and its relevance to biosilicification
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- Bonding and structural changes in siderite at high pressure
- Energetics and kinetics of carbonate orientational ordering in vaterite calcium carbonate
- Growth process and crystallographic properties of ammonia-induced vaterite
- Argesite, (NH4)7Bi3Cl16, a new mineral from La Fossa Crater, Vulcano, Aeolian Islands, Italy: A first example of the [Bi2Cl10]4− anion
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- Kircherite, a new mineral of the cancrinite-sodalite group with a 36-layer stacking sequence: Occurrence and crystal structure
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