Molecular Modeling for Selective Adsorption of Halite with Dodecylmorpholine
Molecular modeling techniques were employed to investigate the selective adsorption mechanism of NaCl with collector dodecylmorpholine(DMP) in halite-carnallite reverse flotation system. Adsorption models of DMP on halite and carnallite surfaces were constructed and optimized using
Material Studio 4.0 program and COMPASS force field method, molecular dynamics simulation and minimization method were used to search the most favorable adsorption models.We conclude that DMP adsorbs on the interfacial water structure of halite (100) surface by hydrogen bonding between the
oxygen and nitrogen atoms in the functional group of DMP and hydrogen atoms in the water structure. The interaction energy between them was found to be -119.49 kJ·mol-1. The structure of water on carnallite surface is not stable, which allows DMP direct contact with carnallite surface
at a smaller adsorption energy of -37.97 kJ·mol -1. Because of the difference in adsorption energies of DMP with the two minerals, we assumed that DMP preferentially adsorbs on halite surface in the flotation process.
Keywords: Carnallite; Collector; Dodecylmorpholine(DMP); Molecular modeling; Reverse flotation; Selective adsorption
Document Type: Research Article
Publication date: 15 May 2009
- Acta Physico-Chimica Sinica, founded in 1985, is sponsored by the Chinese Chemical Society and organized by the College of Chemistry and Molecular Engineering, PekingUniversity. Since 1997, Acta Physico-Chimica Sinica has been indexed in SCI of ISI (US). Acta Physico-Chimica Sinica is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and material physical chemists. Manuscripts that are essentially reporting data, applications of data, or reviews of the literature are not suitable for publication in Acta Physico-Chimica Sinica.
- Editorial Board
- Information for Authors
- Submit a Paper
- Ingenta Connect is not responsible for the content or availability of external websites
- Access Key
- Free content
- Partial Free content
- New content
- Open access content
- Partial Open access content
- Subscribed content
- Partial Subscribed content
- Free trial content