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Molecular Simulation Study for CO 2 Clathrate Hydrate
Author(s) -
Ferdows M.,
Ota M.
Publication year - 2005
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/ceat.200407056
Subject(s) - clathrate hydrate , molecular dynamics , hydrate , monte carlo method , work (physics) , thermodynamics , chemistry , water model , materials science , computational chemistry , physics , organic chemistry , statistics , mathematics
The present work has concentrated on the structure of CO 2 hydrate in the NPT ensemble using SPC (simple point charge) intermolecular potential model of water by the Monte Carlo (MC) molecular simulation. A mixture of water and CO 2 placed arbitrarily in a cubic cell has been used as a model system to simulate the CO 2 clathrate hydrate at temperatures ranging from 150–280 K and pressure up to 10 MPa. The result shows that the obtained MC simulation agrees well with the results obtained by molecular dynamic (MD) simulation. The present work is also directed to the study of structure with TIP4P potential model of water.