Molecular dynamics calculations of Na ions in an A-type zeolite framework were carried out with empirical potential energy functions. The simulated diffusion mechanism shows a good agreement with the experimental one. In the diffusion of Na ion in zeolite A, only Na//I//I and Na//I//I//I ions contribute much of the diffusion and Na//I ion does not diffuse significantly even at high temperatures. The motion of Na ion is projected to the normal coordinate of each as a function of time; then the vibrational frequency of each vibrational normal mode is obtained. A good agreement with the IR spectral value was obtained.
|Number of pages||8|
|Journal||Journal of physical chemistry|
|Publication status||Published - 1988 Jan 1|
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry