Molecular Dynamics Simulations of Gas-Expanded Liquids.
Résumé
Gas-expanded Liquids (GXL’s) are liquids whose volume is expanded by a pressurized gas. The incorporation of the gaseous compound and the expansion of the liquid phase lead to changes in solvation and transport properties of the new expanded phase. This work aims at developing a Molecular Dynamics (MD) computational study for liquid methyl and ethyl acetates when expanded by CO2 at pressures up to 120 bars and at temperatures between 298 and 393 K. Especially, density and viscosity of the liquid expanded phase were calculated by MD simulations. Good agreement with existing literature data has been obtained ascertained the validity of the method
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