Surface tension calculations by means of a PCP-SAFT-DFT formalism using equation of state parameters from quantum mechanics

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. (C) 2013 Elsevier B.V. All rights reserved.