Liquid–liquid equilibria of dipropylene glycol dimethyl ether and water by molecular dynamics
| Autor: | Karl N. Kirschner, Marco Hülsmann, Jadran Vrabec, Thorsten Köddermann, Dirk Reith |
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| Rok vydání: | 2011 |
| Předmět: |
General Chemical Engineering
General Physics and Astronomy Thermodynamics Ether Force field parameterization Atmospheric temperature range chemistry.chemical_compound Molecular dynamics chemistry Dipropylene glycol Water model Liquid liquid Organic chemistry Dimethyl ether Physical and Theoretical Chemistry |
| Zdroj: | Fluid Phase Equilibria. 310:25-31 |
| ISSN: | 0378-3812 |
| DOI: | 10.1016/j.fluid.2011.07.015 |
| Popis: | In the framework of the Industrial Fluid Properties Simulation Challenge 2010, liquid–liquid equilibria of dipropylene glycol dimethyl ether and water are determined by molecular dynamics simulation. A new force field for the ether was developed and combined with a water model from the literature (TIP4P/2005). According to the specifications of the competition, molar fractions of the components in the coexisting phases are predicted over a temperature range from 283 to 353 K. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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