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 NaCl100 surface.

关键词： Molecular modeling Dodecylmorpholine Surface energy Adsorption energy.

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

作者单位: Institute of Resources Process Engineering, East China University of Science and Technology,No. 130 Meilong Road, Shanghai, China, 200237

会议类型: 国际会议

会议名称: 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)

会议地点: 大连

会议语种:英文

在线出版日期: 2008-08-04（万方平台首次上网日期，不代表论文的发表时间）