𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Influence of force field parameters on computed diffusion coefficients of CO2 in LTA-type zeolite

✍ Scribed by Almudena García-Sánchez; Johan van den Bergh; Juan M. Castillo; Sofía Calero; Freek Kapteijn; Thijs J.H. Vlugt

Book ID
113800385
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
759 KB
Volume
158
Category
Article
ISSN
1387-1811

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Influence of exchangeable cations on the
Influence of exchangeable cations on the diffusion of neutral diffusants in zeolites of type LTA. An MD study
✍ S Fritzsche; R Haberlandt; J Kärger; H Pfeifer; K Heinzinger; M Wolfsberg 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 378 KB

Diffusion of methane in LTA type zeolites has been calculated from molecular dynamics simulations. Taking into account the polarization interaction of the exchangeable cations in the zeolite NaCaA with the methane molecules, the self-diffusion coefficients in NaCaA decrease by one order of magnitude