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Liquid-liquid equilibria of dipropylene glycol dimethyl ether and water by molecular dynamics

 
: Köddermann, T.; Kirschner, K.N.; Vrabec, J.; Hülsmann, M.; Reith, D.

:

Fluid phase equilibria 310 (2011), Nr.1-2, S.25-31
ISSN: 0378-3812
Englisch
Zeitschriftenaufsatz
Fraunhofer SCAI ()

Abstract
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.

: http://publica.fraunhofer.de/dokumente/N-188839.html