On the diffusion of water in silicalite-1: MD simulations using ab initio fitted potential and PFG NMR measurements

Applied Catalysis A: General

Volumn 232, Issue 1-2, 2002, Pages 59-66

  Bussai, C ^a,b   Vasenkov, S ^b   Liu, H ^b   Bohlmann W ^b   Fritzsche, S ^b   Hannongbua, S ^a   Haberlandt, R ^b   Karger J ^b  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

Ab initio fitted potential; Diffusion coefficient; Molecular dynamics; PFG NMR; Silicalite 1; Water

Indexed keywords

ADSORPTION; COMPUTER SIMULATION; CRYSTALLINE MATERIALS; DIFFUSION IN LIQUIDS; MOLECULAR DYNAMICS; MOLECULES; NUCLEAR MAGNETIC RESONANCE; PARAFFINS; QUANTUM THEORY; ZEOLITES;

QUANTUM CHEMISTRY;

CATALYSTS;

EID: 0037054046     PISSN: 0926860X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0926-860X(02)00066-2     Document Type: Article

References (37)

1. Ab initio potential energy surface and MD simulations for the determination of the diffusion coefficient of water in silicalite
2. Principles and application of self-diffusion measurements by nuclear magnetic resonance