Imperial College London

Dr Andrew J Haslam

Faculty of EngineeringDepartment of Chemical Engineering

Research Fellow
 
 
 
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Contact

 

+44 (0)20 7594 5618a.haslam CV

 
 
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Location

 

C406Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Eriksen:2016:10.1080/00268976.2016.1236221,
author = {Eriksen, DK and Lazarou, G and Galindo, A and Jackson, G and Adjiman, CS and Haslam, AJ},
doi = {10.1080/00268976.2016.1236221},
journal = {Molecular Physics},
pages = {2724--2749},
title = {Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state},
url = {http://dx.doi.org/10.1080/00268976.2016.1236221},
volume = {114},
year = {2016}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - We present a theoretical framework and parameterisation of intermolecular potentials for aqueous electrolyte solutions using the statistical associating fluid theory based on the Mie interaction potential (SAFT-VR Mie), coupled with the primitive, non-restricted mean-spherical approximation (MSA) for electrolytes. In common with other SAFT approaches, water is modelled as a spherical molecule with four off-centre association sites to represent the hydrogen-bonding interactions; the repulsive and dispersive interactions between the molecular cores are represented with a potential of the Mie (generalised Lennard-Jones) form. The ionic species are modelled as fully dissociated, and each ion is treated as spherical: Coulombic ion–ion interactions are included at the centre of a Mie core; the ion–water interactions are also modelled with a Mie potential without an explicit treatment of ion–dipole interaction. A Born contribution to the Helmholtz free energy of the system is included to account for the process of charging the ions in the aqueous dielectric medium. The parameterisation of the ion potential models is simplified by representing the ion–ion dispersive interaction energies with a modified version of the London theory for the unlike attractions. By combining the Shannon estimates of the size of the ionic species with the Born cavity size reported by Rashin and Honig, the parameterisation of the model is reduced to the determination of a single ion–solvent attractive interaction parameter. The resulting SAFT-VRE Mie parameter sets allow one to accurately reproduce the densities, vapour pressures, and osmotic coefficients for a broad variety of aqueous electrolyte solutions; the activity coefficients of the ions, which are not used in the parameterisation of the models, are also found to be in good agreement with the experimental data. The models are shown to be reliable beyond the molality range considered during parameter estimatio
AU - Eriksen,DK
AU - Lazarou,G
AU - Galindo,A
AU - Jackson,G
AU - Adjiman,CS
AU - Haslam,AJ
DO - 10.1080/00268976.2016.1236221
EP - 2749
PY - 2016///
SN - 1362-3028
SP - 2724
TI - Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state
T2 - Molecular Physics
UR - http://dx.doi.org/10.1080/00268976.2016.1236221
UR - http://hdl.handle.net/10044/1/40042
VL - 114
ER -