Adsorption behaviour and mechanism of benzene, toluene and m-xylene (BTX) solution onto kaolinite: Experimental and molecular dynamics simulation studies

•The optimal adsorption configuration, adsorption energy and forming bonds involved in adsorption is visualized and quantified.•BTX adsorption was driven by hydrophobic interaction and weak hydrogen bond.•Adsorption process was well described by the Langmuir-Freundlich isotherm model and pseudo-first order kinetic.•Benzene had an advantage over m-xylene during the competition adsorption process.