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Phase splitting; liquid-liquid equilibrium; nonequilibrium thermodynamics; homotopy continuation
Abstract:
Several approaches are presented that can be used to compute liquid-liquid phase splitting. These approaches are based on homotopy continuation methods or on nonequilibrium thermodynamics. It is shown that they exhibit quite different computational demands with respect to computation times and a suggestion is made as to which algorithm to use. For chemical systems with only a few components the computation times encountered on a normal PC in most cases are only a few milliseconds, in some cases even less -- suggesting the general use of such algorithms to assure that phase splitting is always detected when present.
Copyright © 2013 Elsevier B.V. All rights reserved. [accessed 2013 August 15th]
