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Acta Physico-Chimica Sinica  2009, Vol. 25 Issue (05): 963-969    DOI: 10.3866/PKU.WHXB20090424
Article     
Molecular Modeling for Selective Adsorption of Halite with Dodecylmorpholine
WANG Li-Juan, LIU Gou-Sheng, SONG Xing-Fu, YU Jian-Guo
Engineering Research Center of Resources (Salt Lake) Process Engineering, Ministry of Education, East China University of Science and Technology, Shanghai 200237, P. R. China
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Abstract  

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.



Key wordsMolecular modeling      Selective adsorption      Dodecylmorpholine(DMP)      Collector      Carnallite      Reverse flotation     
Received: 02 December 2008      Published: 25 February 2009
MSC2000:  O647  
Corresponding Authors: LIU Gou-Sheng     E-mail: gsliu@ecust.edu.cn
Cite this article:

WANG Li-Juan, LIU Gou-Sheng, SONG Xing-Fu, YU Jian-Guo. Molecular Modeling for Selective Adsorption of Halite with Dodecylmorpholine. Acta Physico-Chimica Sinica, 2009, 25(05): 963-969.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20090424     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2009/V25/I05/963

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