Grand Canonical Monte Carlo(GCMC) and molecular dynamics (MD) techniques were employed to simulate the adsorption and diffusion properties in mordenite (MOR) zeolites. By the GCMC, the adsorption of methane, ethane, propane, and butane in MOR zeolites at 300 K.330 K was studied. The results indicated that the adsorbed amounts decreased with increasing temperature and the order of saturated adsorption amounts was methane>ethane>propane>butane. Adsorption diagrams of binary alkanes mixtures were simulated by MD and calculated by ideal adsorption solution theory (IAST). The calculated results were in agreement with the simulated results. Finally, the diffusion properties of ethane and propane in MOR zeolites were studied by molecular dynamics. The results showed that the diffusion coefficients were different in different directions and the biggest diffusion coefficients in z direction.
|Number of pages
|Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
|Published - 2007
- Molecular simulation
ASJC Scopus subject areas
- Physical and Theoretical Chemistry