Dynamics simulation of tertiary amines adsorbing on kaolinite (001) plane

作者：Liu Chang-miao^*; Feng An-sheng; Guo Zhen-xu; Cao Xue-feng; Hu Yue-hua

来源：Transactions of Nonferrous Metals Society of China, 2011, 21(8): 1874-1879.

DOI：10.1016/S1003-6326(11)60944-8

• tertiary amines
• kaolinite
• (001) plane
• dynamics simulation
• electrostatic force

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 4x4x3 (001) plane of kaolinite are 1.38x10(-7) N (DRN12H+), 1.44x10(-6) N (DEN12H+), 1.383x10(-6) N (DPN12H+), respectively.

• 出版日期2011-8
• 单位中南大学; 中国地质科学院郑州矿产综合利用研究所