Title : ( Bulk and Surface Properties of Formate Esters by the Application of SAFT-VR and Molecular Dynamics Simulation )
Authors: Mohammad Hadi Ghatee , Fatemeh Moosavi ,
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Abstract
Using SAFT-VR EOS the properties of coexisting liquid/vapor of long chain formates have been predicted. The accuracy of this method depends highly on the elaborated molecular parameters. The same rectilinear diameter is applied almost symmetrically to all formates. The estimated densities at low temperature are in good agreement with the literature and molecular dynamics simulation. Estimated critical temperatures, pressures and densities are also in good agreement with literature and simulations. The estimated surface thickness from the simulation results can be used securely to predict the surface tension by SAFT-VR EOS reasonably well.
Keywords
, Density functional theory, Vapor-liquid coexistence, Statistical associated fluid theory, Vapor pressure, Molecular simulation, Surface thickness
@inproceedings{paperid:1025292,
author = {Mohammad Hadi Ghatee and Moosavi, Fatemeh},
title = {Bulk and Surface Properties of Formate Esters by the Application of SAFT-VR and Molecular Dynamics Simulation},
booktitle = {13th Conference on Physical Chemistry},
year = {2010},
location = {Shiraz, IRAN},
keywords = {Density functional theory; Vapor-liquid coexistence; Statistical associated fluid theory; Vapor pressure; Molecular simulation; Surface thickness},
}
%0 Conference Proceedings
%T Bulk and Surface Properties of Formate Esters by the Application of SAFT-VR and Molecular Dynamics Simulation
%A Mohammad Hadi Ghatee
%A Moosavi, Fatemeh
%J 13th Conference on Physical Chemistry
%D 2010
