Journal of Colloid and Interface Science, Vol.256, No.1, 106-113, 2002
Molecular modeling of interactions of alkyl hydroxamates with calcium minerals
The results of theoretical computations on the molecular modeling of mineral-reagent interactions in a fluorite-calcite-fluorapatite-alkyl hydroxamate separation system were found to correlate remarkably well with the experimental microflotation test results. The utility of molecular modeling tools in the design/screening of surfactant molecules for flotation separations is discussed.
Keywords:molecular modeling;interaction energy;quantum chemical methods;force field methods;MNDO;UFF;flotation reagents;fluorite;calcite;hydroxamates