A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

The Journal of Chemical Physics
Joachim Gross

Abstract

A Helmholtz energy functional for inhomogeneous fluid phases based on the perturbed-chain polar statistical associating fluid theory (PCP-SAFT) equation of state is proposed. The model is supplemented with a capillary wave contribution to the surface tension to account for long-wavelength fluctuations of a vapor-liquid interface. The functional for the dispersive attraction is based on a nonlocal perturbation theory for chain fluids and the difference of the perturbation theory to the dispersion term of the PCP-SAFT equation of state is treated with a local density approximation. This approach suggested by Gloor et al. [Fluid Phase Equilib. 194, 521 (2002)] leads to full compatibility with the PCP-SAFT equation of state. Several levels of approximation are compared for the nonlocal functional of the dispersive attractions. A first-order non-mean-field description is found to be superior to a mean-field treatment, whereas the inclusion of a second-order perturbation term does not contribute significantly to the results. The proposed functional gives excellent results for the surface tension of nonpolar or only moderately polar fluids, such as alkanes, aromatic substances, ethers, and ethanoates. A local density approximation for...Continue Reading

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Citations

Apr 5, 2014·The Journal of Chemical Physics·Eric J KrebsDavid Roundy
May 27, 2010·The Journal of Chemical Physics·Shiqi Zhou
Jan 17, 2013·The Journal of Chemical Physics·Jessica HughesDavid Roundy
Jun 28, 2013·The Journal of Chemical Physics·Juan Manuel Castillo SanchezJoachim Gross
Aug 17, 2012·The Journal of Chemical Physics·Xiaofei XuZhen-Gang Wang
Dec 24, 2013·The Journal of Chemical Physics·Ahmadreza F Ghobadi, J Richard Elliott
Jun 21, 2013·The Journal of Chemical Physics·Gulou ShenXiaohua Lu
Feb 8, 2016·The Journal of Chemical Physics·Stephan WerthHans Hasse
Jan 3, 2016·The Journal of Chemical Physics·Alexander LangeJoachim Gross
Feb 16, 2015·The Journal of Chemical Physics·Øivind WilhelmsenDavid Reguera
Apr 19, 2017·Annual Review of Chemical and Biomolecular Engineering·J P Martin Trusler
Feb 14, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A Oleksy, P I C Teixeira
May 3, 2018·The Journal of Chemical Physics·Philipp Rehner, Joachim Gross
May 18, 2017·Physical Chemistry Chemical Physics : PCCP·Francisco José Martínez-RuizLuis G MacDowell
Feb 10, 2019·The Journal of Chemical Physics·Timur AslyamovAleksey Khlyupin
Feb 2, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Jeff B SchulteDavid Roundy
Nov 7, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Paho Lurie-GreggDavid Roundy
Mar 17, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Johannes Eller, Joachim Gross
Sep 2, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Jinlu LiuWalter G Chapman
Mar 12, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Shun XiWalter Chapman

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Software Mentioned

SAFT
PC

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