Imperial College London
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George JACKSON BSc DPhil FRSC FRS

Faculty of Engineering, Department of Chemical Engineering

Professor of Chemical Physics
 
 
 
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Contact

 

+44 (0)20 7594 5640g.jackson Website

 
 
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Location

 

RODH 605Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Muller:2015:10.1016/j.jct.2015.10.011,
author = {Muller, EA and Jackson, G and Lobanova, O and Mejia, A},
doi = {10.1016/j.jct.2015.10.011},
journal = {The Journal of Chemical Thermodynamics},
pages = {320--336},
title = {SAFT-γ Force Field for the Simulation of Molecular Fluids 6. Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes},
url = {http://dx.doi.org/10.1016/j.jct.2015.10.011},
volume = {93},
year = {2015}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The SAFT-γ coarse graining methodology [E. A. Muller and G. Jackson, Ann. Rev. Chem. Biomol. Eng. ¨ 5, 405(2014)] is used to develop force fields for the fluid-phase behaviour of binary and ternary mixtures comprising water,carbon dioxide, and n-alkanes. The effective intermolecular interactions between the coarse grained (CG) segmentsare directly related to macroscopic thermodynamic properties by means of the SAFT-γ equation of state for molecularsegments represented with the Mie (generalized Lennard-Jones) intermolecular potential [V. Papaioannou, T. Lafitte,C. Avendano, C. S. Adjiman, G. Jackson, E. A. M ˜ uller, and A. Galindo, J. Chem. Phys. ¨ 140, 054107 (2014)].The unlike attractive interactions between the components of the mixtures are represented with a single adjustableparameter, which is shown to be transferable over a wide range of conditions. The SAFT-γ Mie CG force fieldsare used in molecular-dynamics simulations to predict the challenging vapour-liquid and liquid-liquid fluid-phaseequilibria characterising these mixtures, and to study properties that are not accessible directly from the equation ofstate, such as the interfacial properties. The description of the fluid-phase equilibria and interfacial properties predictedwith the SAFT-γ Mie force fields is in excellent with the corresponding experimental data, and of comparable if notsuperior quality to that reported for the more sophisticated atomistic or united-atom models.
AU  - Muller,EA
AU  - Jackson,G
AU  - Lobanova,O
AU  - Mejia,A
DO  - 10.1016/j.jct.2015.10.011
EP  - 336
PY  - 2015///
SN  - 0021-9614
SP  - 320
TI  - SAFT-γ Force Field for the Simulation of Molecular Fluids 6. Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes
T2  - The Journal of Chemical Thermodynamics
UR  - http://dx.doi.org/10.1016/j.jct.2015.10.011
UR  - http://hdl.handle.net/10044/1/26941
VL  - 93
ER  -
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