Molecular Modeling of Dodecylmorpholine Adsorption on NaCl {100} Surface

摘要

Computer modeling techniques are employed to investigate the adsorption of Dodecylmorpholine (DMP) on NaCl surface ,According to the results of geometry optimization of DMP and main cleavage planes of NaCl using DFT caculations, that active part of DMP is on the oxygen atom, and Halite {100} surface is the adsorption plane. Force field method is used to conform the most favorable adsorption mode of DMP on NaCl surface, The calculated adsorption energy of approximately -40 kJ/ mol in a 4 surface layers regime indicates physisorption on NaCl{100} surface.