Article ID Journal Published Year Pages File Type
201432 Fluid Phase Equilibria 2013 6 Pages PDF
Abstract

In the present work, we investigate if surface tensions of pure vapour–liquid systems can be determined predictively without the necessity of parameters adjusted to experimental data. In order to achieve this, we combine a so-called PCP-SAFT-DFT (perturbed-chain polar-statistical associating fluid theory-density functional theory) formalism with quantum mechanically obtained equation of state (EOS) parameters. We present results for some classes of non- and moderately polar substances (alkanes, ethers, aromates). For these compounds, the results are in good agreement with experimental data given that the critical point is estimated sufficiently accurate by means of the predicted EOS parameters.

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Physical Sciences and Engineering Chemical Engineering Chemical Engineering (General)
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