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A Simulation Of The Behaviour Of Propane Bulks On A Grid Platform


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A. Lagan`a & A. Costantini


The increasing interest for the Ozone hole problem has prompted the European Union to ban the use of CFCs and HCFCs before the year 2015 (Copenaghen amendments). For this reason, intense research is presently being carried out to find alternative refrigerant fluids. Propane is one of these fluids and in order to understand its properties we carried out molecular dynamics simulations. In this paper we examine the results of our simulations and the difficulties met when implementing in parallel the suite of codes used for the molecular dynamics studies. Keywords: propane, frigorigen fluids, molecular dynamics, thermodynamic properties 1 Introduction Due to the recently approved Copenhagen amendments, the use of CFCs and HCFCs will be definitively banned before the year 2015. Hydrocarbons (HC) are being considered as an appropriate alternative. In particular HCs are considered as a long-term alternative refrigerant with no impact on global environment and in particular on stratospheric ozone depletion and global warming. Propane (also called R-290) is among them. It is therefore of great interest to carry out accurate computational simulations of propane bulks in order to rationalize their macroscopic properties and to single out in an ab initio way the theoretical foundations of their behaviour. Unfortunately this requires an amount of computing resources which is not always available. At present, a technology able to offer prospective affordable solutions to such a problem is Grid computing [1]. For this reason we decided to start a computational investigation aimed at constructing in an a priori fashion the state diagram of propane [2] on the EGEE-


propane, frigorigen fluids, molecular dynamics, thermodynamic properties