文献类型：会议论文

中文题名：Molecular Modeling of Dodecylmorpholine Adsorption on NaCl {100} Surface

作者：Lijuan Wang[1];Gousheng Liu[1];Xingfu Song[1];Jun Meng[1];Hongyu Zhao[1];Tao Lu[1];Jianguo Yu[1];

机构：[1]Institute of Resources Process Engineering, East China University of Science and Technology,No. 130 Meilong Road, Shanghai, China, 200237;

会议论文集：The 12th Asian Pacific Confederation of Chemical Engineering Congress(第十二届亚太化工联盟大会暨化工展览会)论文集

会议日期：20080804

会议地点：大连

主办单位：中国化工学会;中国化工企业管理协会;中国石油和化学工业协会

语种：英文

中文关键词：Molecular modeling;Dodecylmorpholine;Surface energy;Adsorption energy.

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.