کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
202457 | 460604 | 2011 | 7 صفحه PDF | دانلود رایگان |
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.
Journal: Fluid Phase Equilibria - Volume 310, Issues 1–2, 25 November 2011, Pages 25–31