MOLECULAR MODELING OF ZEOLITE STRUCTURE .2. STRUCTURE AND DYNAMICS OF SILICA SODALITE AND SILICATE FORCE-FIELD

被引:148
作者
NICHOLAS, JB
HOPFINGER, AJ
TROUW, FR
ITON, LE
机构
[1] ARGONNE NATL LAB, DIV INTENSE PULSED NEUTRON SOURCE, ARGONNE, IL 60439 USA
[2] ARGONNE NATL LAB, DIV MAT SCI, ARGONNE, IL 60439 USA
关键词
D O I
10.1021/ja00013a012
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
An accurate valence force field for zeolites is presented. The force field contains terms for bond stretches, bond angle bends, dihedral angles, and Lennard-Jones and electrostatic nonbonded interactions. Various treatments of the electrostatics and their effects on the modeling of silica sodalite are discussed. Theoretical infrared (IR) spectra, radial distribution functions, and mean-square displacements are compared to experimental data, demonstrating that the force field accurately reproduces the structure and dynamics of silica sodalite with use of energy minimization, normal mode analysis, and molecular dynamics techniques.
引用
收藏
页码:4792 / 4800
页数:9
相关论文
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