Abstract
Molecular dynamics simulations of C1 through C14 n-alkanes have been used to elucidate diffusion mechanisms in siliceous faujasite zeolites. Additional simulations of the bulk liquids were conducted to compare the liquid and adsorbed phases. Macroscopic quantities, such as heats of adsorption, diffusivities, and activation energies, were calculated and compare well with experimental values. In addition, the simulations provide detailed information about the mechanisms of alkane diffusion in the confined pores of faujasite.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 145-150 |
| Number of pages | 6 |
| Journal | Materials Research Society Symposium - Proceedings |
| Volume | 543 |
| State | Published - 1999 |
| Event | Proceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998' - Boston, MA, USA Duration: Nov 30 1998 → Dec 3 1998 |
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering