کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
201432 460548 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Surface tension calculations by means of a PCP-SAFT-DFT formalism using equation of state parameters from quantum mechanics
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Surface tension calculations by means of a PCP-SAFT-DFT formalism using equation of state parameters from quantum mechanics
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 356, 25 October 2013, Pages 96–101
نویسندگان
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