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Van 't Hof, A. (author), Peters, C.J. (author), De Leeuw, S.W. (author)The conventional Gibbs-Duhem integration method is very convenient for the prediction of phase equilibria of both pure components and mixtures. However, it turns out to be inefficient. The method requires a number of lengthy simulations to predict the state conditions at which phase coexistence occurs. This number is not known from the outset of...journal article 2006
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Van 't Hof, A. (author), De Leeuw, S.W. (author), Peters, C.J. (author)Gibbs-Duhem integration implies the numerical integration of a Clapeyron equation. To start the numerical integration, an initial coexistence point and a corresponding initial slope of the Clapeyron equation are needed. In order to apply Gibbs-Duhem integration to all kinds of systems at diverse physical conditions, one has to investigate and...journal article 2006