期刊
AMERICAN MINERALOGIST
卷 100, 期 7, 页码 1341-1354出版社
MINERALOGICAL SOC AMER
DOI: 10.2138/am-2015-5141
关键词
Mineral surfaces; mineral-fluid interactions; clay minerals; natural organic matter; NMR; molecular dynamics; computational modeling; layered double hydroxides; Review article; Invited Centennial article
资金
- U.S. Department of Energy Basic Energy Science Geosciences Program [DE-FG02-10ER16128, DE-FG02-08ER15929]
- Department of Energy's Office of Biological and Environmental Research
- U.S. Department of Energy (DOE) [DE-FG02-08ER15929] Funding Source: U.S. Department of Energy (DOE)
This paper reviews experimental nuclear magnetic resonance (NMR) and computational molecular dynamics (MD) investigations of the structural and dynamical behavior of cations, anions, H2O, and CO2 on the surfaces and in the interlayer galleries of layer-structure minerals and their composites with polymers and natural organic matter (NOM). The interaction among mineral surfaces, charge-balancing cations or anions, H2O, CO2, and NOM are dominated by Coulombic, H-bond, and van der Waals interactions leading to statically and dynamically disordered systems and molecular-scale processes with characteristic room-temperature frequencies varying from at least as small as 10(2) to >10(12) Hz. NMR spectroscopy provides local structural information about such systems through the chemical shift and quadrupolar interactions and dynamical information at frequencies from the sub-kilohertz to gigahertz ranges through the T-1 and T-2 relaxation rates and line shape analysis. It is often difficult to associate a specific structure or dynamical process to a given NMR observation, however, and computational molecular modeling is often effective in providing a much more detailed picture in this regard. The examples discussed here illustrate these capabilities of combining experimental NMR and computational modeling in mineralogically and geochemically important systems, including clay minerals and layered double hydroxides.
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