Abstract:Based on density functional theory, the effect of carbon chain length on the alkylhydroxamic acids reactivity and their interactions with diaspore was investigated. The obtained results show that decylhydroxamic acid possess the highest chemical reactivity in contrast to heptyl, octyl and nonyl hydroxamic acids. Moreover, the two oxygen atoms in polar moiety are incline to donate electrons. On the formation of (010) surface, the Al and O atoms in the crystal are exposed, which can attract the polar head moiety of hydroxamic acids, especially the two O atoms as their high negative charge. The adsorption models are constructed in virtue of molecular dynamics and the five-membered ring complex can be formed during adsorption. The decylhydroxamic acid is more easily to be adsorbed on (010) surface of diaspore among four investigated hydroxamic acids. The calculation results are consistent with experimental findings, making flotation reagents design more easily with the help of density functional theory and molecular dynamics.