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Background notes:
At present, research is being carried out in three broad areas.
1) Modelling the structure and reactivity of metal sulfide minerals.
Metal sulfide minerals are the major source of many metal ores and are thus of major economic importance. They also posses diverse electrical and magnetic properties that make them potentially useful as technological materials. Computational studies currently underway are aimed at understanding the surface structure of galena (PbS) and the surfaces and intergrowths of the ZnS polymorphs sphalerite and wurtzite. These studies have applications to mineral processing, and to environmental problems related to the management of mine wastes.
2) Surface studies of carbonate minerals.
The surface reactivity of calcite (CaCO3), and the related carbonate minerals dolomite (MgCa(CO3)2) and magnesite (MgCO3), is a key factor in the chemical control of aquatic environments and in a variety of industrial processes. Recent work has focused on understanding the detailed structure of common surfaces of these minerals, and on the incorporation of impurities into the bulk lattice.
3) Modelling hydrogen speciation in silicate minerals.
The Earth's upper mantle is composed of dense, (MgFe) silicates that, although nominally anhydrous, contain water in the form of H defects. Computer simulation techniques are being used to study the mechanisms of hydrogen uptake in these minerals and the nature and the location of the H-defects in their structure. Using new QM/MM embedded cluster schemes, we have been able to model the IR spectra associated with these defects in olivine.
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