Accurate statistical associating fluid theory for chain molecules formed from Mie segments
نویسندگان
چکیده
منابع مشابه
Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments.
A generalization of the recent version of the statistical associating fluid theory for variable range Mie potentials [Lafitte et al., J. Chem. Phys. 139, 154504 (2013)] is formulated within the framework of a group contribution approach (SAFT-γ Mie). Molecules are represented as comprising distinct functional (chemical) groups based on a fused heteronuclear molecular model, where the interactio...
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A Helmholtz free energy density functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials of variable range (SAFT-VR) for the homogenous fluid [A. Gil-Villegas, A. Galindo, P. J. Whitehead, S. J. Mills, G. Jackson, and A. N. Burgess, J. Chem. Phys. 106, 4168 (1997)...
متن کاملOn the thermodynamics of diblock chain fluids from simulation and heteronuclear statistical associating fluid theory for potentials of variable range
The SAFT-VR equation of state is extended to treat heteronuclear chain fluids, focusing, in particular, on symmetric and asymmetric diblock chains. The chain molecules studied are composed of segments of different size and/or energy of interaction. Both symmetric and asymmetric systems are considered. The theoretical predictions are compared with isothermal– isobaric and Gibbs ensemble Monte Ca...
متن کاملThermodynamic properties of the Mie n-6 fluid: a comparison between Statistical Associating Fluid Theory of Variable Range (SAFT-VR) approach and Molecular Dynamics results
Molecular Dynamics (MD) simulations of direct and derivative thermodynamic properties of the Mie n-6 fluid (n = 8, 10 and 12) have been performed for liquid to supercritical states. Using the results, has been carried out an in depth test of the monomer-monomer interaction estimation of a recently derived SAFT-VR equation of state (Lafitte et al. J. Chem. Phys., 2006, 124, 024509) based on the ...
متن کاملThermodynamic properties of the Mie n-6 fluid: a comparison between statistical associating fluid theory of variable range approach and molecular dynamics results.
Molecular dynamics (MD) simulations of direct and derivative thermodynamic properties of the Mie n-6 fluid (n=8, 10, and 12) have been performed for liquid to supercritical states. Using the results, an in depth test of the monomer-monomer interaction estimation of a recently derived statistical associating fluid theory of variable range (SAFT-VR) equation of state [Lafitte et al., J. Chem. Phy...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4819786