Dynamics simulation of tertiary amines adsorbing on kaolinite (001) plane
(1. Zhengzhou Institute of Multipurpose Utilization of Mineral Resources, CAGS, Zhengzhou 450006, China;
2. China National Engineering Research Center for Utilization of Industrial Minerals, Zhengzhou 450006, China;
3. School of Minerals Processing and Bio-engineering, Central South University, Changsha 410083, China)
2. China National Engineering Research Center for Utilization of Industrial Minerals, Zhengzhou 450006, China;
3. School of Minerals Processing and Bio-engineering, Central South University, Changsha 410083, China)
Abstract: The collecting power of tertiary amines (DRN, DEN and DPN) on kaolinite follows the order of DEN>DPN>DRN. After reacting with DRN, DEN and DPN, the surface potentials of kaolinite increase remarkably, and the recruitments caused by collectors also follow the order of DEN>DPN>DRN. The results of dynamics simulation show that the geometries of substituent groups bonding to N are deflected and twisted, and some of bond angles are changed when tertiary amines cations adsorb on kaolinite (001) surface. Based on the results of dynamics simulations and quantum chemistry calculations, the electrostatic forces between three tertiary amines cations and 4×4×3 (001) plane of kaolinite are 1.38×10−7 N (DRN12H+), 1.44×10−6 N (DEN12H+), 1.383×10−6 N (DPN12H+), respectively.
Key words: tertiary amines; kaolinite; (001) plane; dynamics simulation; electrostatic force