Molecular dynamic simulations study of 2-((2-(decyloxy)ethyl)amino)lauric acid adsorption on the α-quartz (1 0 1) surface
Binbin Luo 1,2  
,   Yimin Zhu 1,   Chuanyao Sun 3,   Yanjun Li 1,   Yuexin Han 1
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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
Binbin Luo   

College of Resource and Civil Engineering, Northeastern University, Shenyang
Publication date: 2019-08-05
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.