|
|||||
|
|
Intraframework potential energy function of zeolites |
|
| Authors: | Kyoung Tai No Jung Sup Kim Mu Shik Jhon |
| Institution: | (1) Department of Chemistry, Soong Sil University, Sang Do 1-1 Dong, Dong Jak Gu, Seoul, Korea;(2) Department of Chemistry, Korea Advanced Institute of Science and Technology, Chongyang-Ni, P.O. Box 150, 131-650 Seoul, Korea |
| Abstract: | Potential energy functions suitable for the (Cs1–xNaxT2O4)-A type zeolite family were obtained from the known crystal structure of Cs7Na5-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy  - to -cage transmission of the H2 molecule and the void volume of Cs3Na9-A zeolite were calculated. |
| Keywords: | Molecular mechanics Activation energy Zeolites |
| 本文献已被 SpringerLink 等数据库收录！ | |