Theoretical evaluation of flotation performance of carboxyl hydroxamic acids with different number of polar groups on the surfaces of diaspore (010) and kaolinite (001)

Fang-ping Wang; Guo-ping Zhan; Yu-ren Jiang; Jing-nan Guo; Zhi-gang Yin; Rui Feng

doi:10.1007/s00894-013-1843-7

Theoretical evaluation of flotation performance of carboxyl hydroxamic acids with different number of polar groups on the surfaces of diaspore (010) and kaolinite (001)

J Mol Model. 2013 Aug;19(8):3135-42. doi: 10.1007/s00894-013-1843-7. Epub 2013 Apr 23.

Authors

Fang-ping Wang¹, Guo-ping Zhan, Yu-ren Jiang, Jing-nan Guo, Zhi-gang Yin, Rui Feng

Affiliation

¹ College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, People's Republic of China.

PMID: 23609224
DOI: 10.1007/s00894-013-1843-7

Abstract

The adsorption behaviors of three carboxyl hydroxamic acids on diaspore (010) and kaolinite (001) have been studied by density functional theory (DFT) and molecular dynamics (MD) method. The results indicated that carboxyl hydroxamic acids could adsorb on diaspore surface by ionic bonds and hydrogen bonds, and adsorb on kaolinite surface by hydrogen bonds. The models of carboxyl hydroxamic acids adsorbed on diaspore and kaolinite surfaces are proposed.

Publication types

Research Support, Non-U.S. Gov't