Abstract
This article describes how the adsorption behaviors of various kinds of amino acids onto kaolinite surfaces were investigated by the quantum-chemical calculations and the quantitative structure-property relationships (QSPR). The QSPR results revealed that both adsorption energies of amino acids on tetrahedral Si-O and octahedral Al-O surfaces were mainly affected by the chemical potential and the negative of maximum negative charges of amino acids, which represent the electron flow and the hydrogen bonding between adsorbent-adsorbate interactions. The dispersion and polarization play a minor role in the amino acids adsorption on tetrahedral Si-O and octahedral Al-O surfaces, respectively.
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