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Molecular Dynamics Simulations of Gas-Expanded Liquids.

Granero-Fernandez, Emanuel and Condoret, Jean-Stéphane and Gerbaud, Vincent and Medina-Gonzalez, Yaocihuatl Molecular Dynamics Simulations of Gas-Expanded Liquids. (2017) In: ESCAPE 27, 27th European Symposium on Computer-Aided Process Engineering (ESCAPE 27), 1 October 2017 - 4 October 2017 (Barcelone, Spain).

(Document in English)

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Official URL: https://www.sciencedirect.com/science/bookseries/15707946


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

Item Type:Conference or Workshop Item (Paper)
Additional Information:Thanks to Elsevier editor. The original PDF of the article can be found at Computer Aided Chemical Engineering website : https://www.sciencedirect.com/science/bookseries/15707946
HAL Id:hal-03624252
Audience (conference):International conference proceedings
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Laboratory name:
Deposited On:27 Feb 2018 08:19

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