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

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. (C) 2011 Elsevier B.V. All rights reserved.