Abstract
Some structural properties of propane and methane bulk system in liquid phase have been estimated using molecular dynamics calculations on the EGEE Grid infrastucture. The effect of adopting two different force fields, OPLS/AMBER and Dreiding, has been analysed and discussed.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
COMPCHEM, http://compchem.unipg.it
Habenschuss, A., Narten, A.H.: X-ray diffraction study of liquid propane at 92 and 228K. J. Chem. Phys. 85, 6022–6026 (1986)
Jorgensen, W.L., Madura, J.D., Swenson, C.J.: Optimized Intermolecular Potential Functions for Liquid Hydrocarbons. J. Am. Chem. Soc. 106, 6638–6646 (1984)
The amendment to the Montreal Protocol, Copenhagen (November 1992), United Nations Environment Programme (UNEP), Ozone Secretariat, http://ozone.unep.org/Ratification_status/copenhagen_amendment.shtml
Jorgensen, W.L., Maxwell, D.S., Tirado-Rives, J.: Optimized potential for liquid simulations. J. Am. Chem. Soc. 118, 11225–11236 (1996)
Mayo, S.L., Olafson, B.D., Goddard III, W.A.: DREIDING: A generic force field for molecular simulation. J. Phys. Chem. 94, 8897–8909 (1990)
Smith, W., Forester, T.R.: DL_POLY2: a general-purpose parallel molecular dynamics simulation package. J. Mol. Graph. 14(3), 136–141 (1996)
Costantini, A., Laganà, A., Pacifici, L., Gervasi, O.: An alternative distribution model for the Molecular Dynamics study of liquid Propane on a grid platform. Computational Science and Applications, 433–440 (2007)
Air liquid group, http://encyclopedia.airliquide.com/encyclopedia.asp?languageid=11&GasID=53
Air liquid group, http://encyclopedia.airliquide.com/encyclopedia.asp?languageid=11&GasID=41
Egelstaff, P.A.: An Introduction to the Liquid State. Oxford University Press, New York (1992)
Thain, D., Tannenbaum, T., Livny, M.: Condor and the Grid in Fran Berman. In: Hey, A.J.G., Fox, G. (eds.) Grid Computing: Making The Global Infrastructure a Reality, pp. 299–336. John Wiley, Chichester (2003)
Pinches, M.R.S., Tildesley, D., Smith, W.: The DL_POLY molecular dynamicspackage. Comp. Phys. Comm. 62, 229 (1991)
Author information
Authors and Affiliations
Editor information
Rights and permissions
Copyright information
© 2008 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Costantini, A., Laganà, A. (2008). Investigation of Propane and Methane Bulk Properties Structure Using Two Different Force Fields. In: Gervasi, O., Murgante, B., Laganà, A., Taniar, D., Mun, Y., Gavrilova, M.L. (eds) Computational Science and Its Applications – ICCSA 2008. ICCSA 2008. Lecture Notes in Computer Science, vol 5072. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-69839-5_80
Download citation
DOI: https://doi.org/10.1007/978-3-540-69839-5_80
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-69838-8
Online ISBN: 978-3-540-69839-5
eBook Packages: Computer ScienceComputer Science (R0)