Prediction of the Vapor−Liquid Interfacial Tension of Nonassociating and Associating Fluids with the SAFT-VR Density Functional Theory

Autor:	Felipe J. Blas, Guy J. Gloor, and E. Martín del Río, E. de Miguel, George Jackson
Rok vydání:	2007
Předmět:	Chemistry Thermodynamics Surfaces Coatings and Films Electronic Optical and Magnetic Materials Surface tension symbols.namesake General Energy Homogeneous Helmholtz free energy Energy density symbols Molecule Vapor liquid Density functional theory Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry C. 111:15513-15522
ISSN:	1932-7455 1932-7447
DOI:	10.1021/jp072344i
Popis:	The SAFT-VR DFT Helmholtz free energy density functional [Gloor, G. J.; Jackson, G.; Blas, F. J.; Martin del Rio, E.; de Miguel, E. J. Chem. Phys. 2004, 121, 12740] is used to describe the vapor−liquid interface of nonassociating and associating molecules ranging in size from small molecules to long chains. The functional, which is based on the statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) description of the homogeneous fluid [Gil-Villegas, A.; Galindo, A.; Whitehead, P. J.; Mills, S. J.; Jackson, G.; Burgess, A. N. J. Chem. Phys. 1997, 106, 4168], is constructed by partitioning the free energy density into a reference term (which incorporates all of the short-range interactions and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). This functional accounts explicitly for the correlations between the segments using a density-averaged correlation function incorporated into the perturbative term in a si...
Databáze:	OpenAIRE
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