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.

► A new intramolecular force field for dipropylene glycol dimethyl ether (DPGDME) was parameterized with quantum mechanical data. ► The intermolecular interactions of DPGDME were fitted to experimental densities using the gradient based optimization workflow GROW. ► Simulations of water/DPGDME mixtures resulted in molar fractions quite close to the experimental LLE data.