Title of article
Liquid–liquid equilibria of dipropylene glycol dimethyl ether and water by molecular dynamics
Author/Authors
Kِddermann، نويسنده , , Thorsten and Kirschner، نويسنده , , Karl N. and Vrabec، نويسنده , , Jadran and Hülsmann، نويسنده , , Marco and Reith، نويسنده , , Dirk، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
7
From page
25
To page
31
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.
Keywords
water , Force field parameterization , Molecular dynamics , Liquid–liquid equilibria , Ether
Journal title
Fluid Phase Equilibria
Serial Year
2011
Journal title
Fluid Phase Equilibria
Record number
1988626
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