Journal ArticleDOI
Molecular Modeling of Interactions of Alkyl Hydroxamates with Calcium Minerals
Pradip,Beena Rai,T. K. Rao,Shailaja Krishnamurthy,R. Vetrivel,Jerzy A. Mielczarski,Jean-Maurice Cases +6 more
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In this paper, 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.About:
This article is published in Journal of Colloid and Interface Science.The article was published on 2002-12-01. It has received 96 citations till now.read more
Citations
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Adsorption of a novel reagent scheme on scheelite and calcite causing an effective flotation separation.
TL;DR: It turns out that the selective chemisorption of SHMP on calcite (in the form of complexation between H2PO4-/HPO42- and Ca2+) over scheelite is ascribed to the stronger reactivity and higher density of Ca ions on the commonly exposed surfaces of calcite minerals.
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A molecular dynamics study of the interaction of oleate and dodecylammonium chloride surfactants with complex aluminosilicate minerals.
TL;DR: The conclusions drawn from purely theoretical computations match remarkably well with the experimental results.
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Froth flotation of scheelite – A review
Nathalie Kupka,Martin Rudolph +1 more
TL;DR: Froth flotation of scheelite has regained new focus since the 2010s and research regarding floatability and reagents has made great progress over the years as discussed by the authors. But due to similar properties, most attempts have limited success or only specific application (linked to a type of ore or a location).
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Anisotropic surface energies and adsorption behaviors of scheelite crystal
TL;DR: Anisotropic surface broken bond densities and surface energies of six surfaces of scheelite were calculated with density functional theory (DFT) as discussed by the authors, and the calculation results show that its surface energy is directly proportional to its surface broken-bond density.
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The effect of sodium alginate on the flotation separation of scheelite from calcite and fluorite
TL;DR: In this paper, the effect of sodium alginate on the flotation separation of scheelite from calcite and fluorite using sodium oleate as collector was investigated using zeta potential measurements, contact angle measurements and FTIR.
References
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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
TL;DR: In this article, the Universal force field (UFF) is described, where the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity.
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Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters
Michael J. S. Dewar,Walter Thiel +1 more
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Conditioning of Quasi-Newton Methods for Function Minimization
TL;DR: In this paper, a class of approximating matrices as a function of a scalar parameter is presented, where the problem of optimal conditioning of these matrices under an appropriate norm is investigated and a set of computational results verifies the superiority of the new methods arising from conditioning considerations to known methods.
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A family of variable-metric methods derived by variational means
TL;DR: In this paper, a rank-two variable-metric method was derived using Greenstadt's variational approach, which preserves the positive-definiteness of the approximating matrix.