Molecular modeling of interactions of alkyl hydroxamates with calcium minerals

被引：105

作者：

Pradip

Rai, B

Rao, TK

Krishnamurthy, S

Vetrivel, R

Mielczarski, J

Cases, JM

机构：

[1] Tata Res Dev & Design Ctr, Pune 411013, Maharashtra, India

[2] Lab Environm & Mineral, F-54501 Vandoeuvre Les Nancy, France

[3] Natl Chem Lab, Pune 411008, Maharashtra, India

来源：

JOURNAL OF COLLOID AND INTERFACE SCIENCE | 2002年 / 256卷 / 01期

关键词：

molecular modeling; interaction energy; quantum chemical methods; force field methods; MNDO; UFF; flotation reagents; fluorite; calcite; hydroxamates;

D O I：

10.1006/jcis.2001.7994

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2002 Elsevier Science (USA).

引用

页码：106 / 113

页数：8

共 71 条

[1] MOLECULAR-ORBITAL MODELING AND UV SPECTROSCOPIC INVESTIGATION OF ADSORPTION OF OXIME SURFACTANTS [J].