关键词: 萤石 , 晶面, 基因特性, NaOL, 吸附 , 分子动力学模拟

Abstract: Through DFT quantum chemistry calculation and molecular dynamics（MD）simulation，the mineral genomic characteristics of fluorite such as crystal chemistry，the interaction configuration and energy of different crystal surfaces with the collector sodium oleate（NaOL）were studied. The adsorption mechanism of NaOL on different fluorite crystal planes was clarified. The results show that the four common exposed crystal faces of fluorite are（111），（110），（311）and（100）， among which（111）has the smallest surface energy and is the most stable cleavage surface of fluorite；there are 100% Ca-F broken bonds on the（111）and（100）planes of fluorite，and NaOL preferentially bonds on its surface with the most stable configuration of binuclear double coordination，forming stable adsorption；the（110）and（311）planes of fluorite contain 50% and 17% F-Ca broken bonds，respectively. Water molecules can form hydrogen bonds with F atoms and cause the surfaces to become hydrophilic，so these planes have lower bonding effect with NaOL. Oleic acid anions have the highest interaction energy with（111）plane and the lowest interaction energy with（110）plane，therefore the floatability of fluorite could be adjusted by selective breakage of crystal surfaces.

Key words: Fluorite, Crystal surface, Gene characteristics, NaOL, Adsorption, Molecular dynamics simulation