QUANTITATIVE MOLECULAR-DYNAMICS SIMULATION OF HIGH-PRESSURE ADSORPTION-ISOTHERMS OF METHANE ON GRAPHITE

Authors
AYDT EM HENTSCHKE R
Citation
Em. Aydt et R. Hentschke, QUANTITATIVE MOLECULAR-DYNAMICS SIMULATION OF HIGH-PRESSURE ADSORPTION-ISOTHERMS OF METHANE ON GRAPHITE, Berichte der Bunsengesellschaft fur Physikalische Chemie, 101(1), 1997, pp. 79-83
Citations number
21
Categorie Soggetti
Chemistry Physical
Journal title
Berichte der Bunsengesellschaft fur Physikalische Chemie
ISSN journal
00059021 → ACNP
Volume
101
Issue
1
Year of publication
1997
Pages
79 - 83
Database
ISI
SICI code
0005-9021(1997)101:1<79:QMSOHA>2.0.ZU;2-9
Abstract
We perform computer simulations of methane in a slit shaped graphite p ore using the molecular dynamics technique. From the equilibrium densi ty profile across the pore we determine the adsorption isotherms in th e pressure range between 20 and 200 bar for the two temperatures -20 d egrees and 50 degrees C. The simulated surface excess concentration is found to be in good agreement with the experiment.