Molecular dynamic simulations study of 2-((2-(decyloxy)ethyl)amino)lauric acid adsorption on the α-quartz (1 0 1) surface
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College of Resource and Civil Engineering, Northeastern University, Shenyang
Department of Chemical and Materials Engineering, University of Alberta, Edmonton
Beijing General Research Institute of Mining and Metallurgy, Beijing
Publication date: 2019-08-05
Corresponding author
Binbin Luo   

College of Resource and Civil Engineering, Northeastern University, Shenyang
Physicochem. Probl. Miner. Process. 2019;55(5):1209-1216
Adsorption mechanism of a novel amphoteric collector 2-((2-(decyloxy)ethyl)amino)lauric acid (CH3(CH2)9CH(NH(CH2)3-O-(CH2)9CH3)COOH, LDEA) on the α-quartz (1 0 1) surface has been investigated through molecular dynamic (MD) simulation calculations at a molecular level. The adsorption process showed that the LDEA collector could be adsorbed onto α-quartz’s (1 0 1) surface as the H atom in the polar carboxyl and amino functional group of the collector moved closer to the O atom of quartz (1 0 1) surface. The interaction energies of the collector LDEA molecule and its ionic derivative species on α-quartz surfaces in vacuum and aqueous solutions are in the order of pH 4 < pH 12 < in vacuum < pH 10 < pH 6, which demonstrating that the α-quartz (1 0 1) surface could absorb the collector LDEA in the forms of electrostatic and hydrogen bonding interactions. It also reveals that the optimal pulp pH range for LDEA adsorption on α-quartz’s surface is between neutral and weak alkali environment (pH 6 - 10). The trend obtained from molecular modeling has been validated by micro-flotation studies on quartz at different pHs.
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