Imperial College London
Alternate

Professor Erich A. Muller

Faculty of Engineering, Department of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

+44 (0)20 7594 1569e.muller Website

 
 
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Assistant

 

Mrs Raluca Reynolds +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Muller:2017:10.1021/acs.langmuir.7b00976,
author = {Muller, EA and Mejia, A},
doi = {10.1021/acs.langmuir.7b00976},
journal = {Langmuir},
pages = {11518--11529},
title = {Extension of the SAFT-VR Mie EoS to model homonuclear rings and its parameterization based on the principle of corresponding states},
url = {http://dx.doi.org/10.1021/acs.langmuir.7b00976},
volume = {33},
year = {2017}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The statistical associating fluid theory of variable range employing a Mie potential (SAFT-VR-Mie) proposed by Lafitte et al. (J. Chem Phys. 2013, 139, 154504) is one of the latest versions of the SAFT family. This particular version has been shown to have a remarkable capability to connect experimental determinations, theoretical calculations, and molecular simulations results. However, the theoretical development restricts the model to chains of beads connected in a linear fashion. In this work, the capabilities of the SAFT-VR Mie equation of state for modeling phase equilibria are extended for the case of planar ring compounds. This modification proposed replaces the Helmholtz energy of chain formation by an empirical contribution based on a parallelism to the second-order thermodynamic perturbation theory for hard sphere trimers. The proposed expression is given in terms of an extra parameter, χ, that depends on the number of beads, ms, and the geometry of the ring. The model is used to describe the phase equilibrium for planar ring compounds formed of Mie isotropic segments for the cases of ms equals to 3, 4, 5 (two configurations), and 7 (two configurations). The resulting molecular model is further parametrized, invoking a corresponding states principle resulting in sets of parameters that can be used indistinctively in theoretical calculations or in molecular simulations without any further refinements. The extent and performance of the methodology has been exemplified by predicting the phase equilibria and vapor pressure curves for aromatic hydrocarbons (benzene, hexafluorobenzene, toluene), heterocyclic molecules (2,5-dimethylfuran, sulfolane, tetrahydro-2H-pyran, tetrahydrofuran), and polycyclic aromatic hydrocarbons (naphthalene, pyrene, anthracene, pentacene, and coronene). An important aspect of the theory is that the parameters of the model can be used directly in molecular dynamics (MD) simulations to calculate equilibrium phase properties and in
AU  - Muller,EA
AU  - Mejia,A
DO  - 10.1021/acs.langmuir.7b00976
EP  - 11529
PY  - 2017///
SN  - 1520-5827
SP  - 11518
TI  - Extension of the SAFT-VR Mie EoS to model homonuclear rings and its parameterization based on the principle of corresponding states
T2  - Langmuir
UR  - http://dx.doi.org/10.1021/acs.langmuir.7b00976
UR  - http://hdl.handle.net/10044/1/49072
VL  - 33
ER  -
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