NDLI: Arsenic uptake by gypsum and calcite : Modeling and probing by neutron and x-ray scattering

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Arsenic uptake by gypsum and calcite : Modeling and probing by neutron and x-ray scattering

Content Provider	Semantic Scholar
Author	Fernández-Mart́ınez, A. Román-Ross, Gabriela Cuello, Gabriel Julio Turrillas, Xavier Charlet, Laurent Johnson, Mark R. Bardelli, Fabrizio
Copyright Year	2008
Abstract	Uptaking of contaminants by solid phases is relevant to many issues in environmental science as this process can remove them from solutions and retard their transport into the hydrosphere. Here we report on two structural studies performed on As-doped gypsum (CaSO4 2H2O) and calcite (CaCO3), using neutron (D20-ILL) and xray (ID11-ESRF) diffraction data and EXAFS (BM8-ESRF). The aim of this study is to determine whether As gets into the bulk of gypsum and calcite structures or is simply adsorbed on the surface. Different mechanisms of substitution are used as hypotheses. The combined Rietveld analysis of neutron and x-ray diffraction data shows an expansion of the unit cell volume proportional to the As concentration within the samples. DFT-based simulations confirm the increase of the unit cell volume proportional to the amount of carbonate or sulphate groups substituted. Interpolation of the experimental Rietveld data allows us to distinguish As substituted within the structure from that adsorbed on the surface of both minerals. Results obtained by EXAFS analysis from calcite samples show good agreement with the hypothesis of replacement of As into the C crystallographic site.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://arxiv.org/pdf/0712.1307v1.pdf
Language	English
Access Restriction	Open
Subject Keyword	Arsenic Calcarea sulphurica, gypsum, sulphate of calcium, Homeopathic preparation Calcite Calcium Carbonate Carbonates Crystal structure Doping (semiconductor) Ecology Interpolation Imputation Technique Minerals Neutrons Rietveld Roentgen Rays Simulation Sulfate measurement X-Ray Diffraction
Content Type	Text
Resource Type	Article

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