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

► 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.