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

Abstract Surface characteristics of complex aluminosilicate minerals like spodumene [LiAl(SiO 3 ) 2 ], jadeite [NaAl(SiO 3 ) 2 ], feldspar [KAlSi 3 O 8 ], and muscovite [K 2 Al 4 (Al 2 Si 6 O 20 )(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 (1 1 0) and (0 0 1), 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.