A molecular dynamics study of the interaction of oleate and dodecylammonium chloride surfactants with complex aluminosilicate minerals

The interaction energies of oleate molecule on spodumene (110) and (001) planes, as obtained through our molecular modelling computations, compare well with the experimental findings wherein the contact angles on the nominal (001) plane are found to be much smaller than those on the cleavage (110) plane. [Display omitted] ► Complex aluminosilicates: spodumene, jadeite, feldspar, and muscovite are modeled. ► Adsorption mechanisms of oleate and dodecylammonium chloride molecules are studied. ► Molecular modeling describes the crystal structure specificity of oleate molecules. ► A remarkable match between molecular modeling results and experiments is observed. ► Design of selective reagents for separation among complex aluminosilicates. Surface characteristics of complex aluminosilicate minerals like spodumene [LiAl(SiO3)2], jadeite [NaAl(SiO3)2], feldspar [KAlSi3O8], and muscovite [K2Al4(Al2Si6O20)(OH)4]) are modeled. Surface energies are computed for the cleavage planes of these minerals. Adsorption mechanisms of anionic chemisorbing type oleate and cationic physisorbing type dodecylammonium chloride molecules on two different crystal planes, that is (110) and (001), of spodumene and jadeite are studied in terms of the surface–surfactant interaction energies computed using molecular dynamics (MD) simulations. The conclusions drawn from purely theoretical computations match remarkably well with our experimental results.