Computational Simulation Study Towards the Synthesis of Extra-Large Microporous Materials

摘要：

The rational synthesis of open-framework materials with extra-large micropores is a challenging topic in the field of zeolites science. Employing computational methods, the charge-density matching, space matching, and non-bonding interactions of the host framework and guest template molecules have been studied for some known microporous materials with 14-, 16-, 18-, 20- and 24-ring extra-large micropores. The host-guest relationship in different synthetic systems has been summarized. This study provides a useful guidance for rational choice of templates for the synthesis of extra-large microporous materials with predetermined structures and compositions.

作者: Jiyang Li Li Li Jihong Yu Ruren Xu

作者单位: State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, P. R. China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 130-142

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）