Imperial College London
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Dr Andrew J Haslam

Faculty of Engineering, Department of Chemical Engineering

Research Fellow
 
 
 
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Contact

 

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

 
 
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Location

 

408Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Dufal:2015:10.1080/00268976.2015.1029027,
author = {Dufal, S and Lafitte, T and Haslam, AJ and Galindo, A and Clark, GNI and Vega, C and Jackson, G},
doi = {10.1080/00268976.2015.1029027},
journal = {Molecular Physics},
pages = {948--984},
title = {The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids},
url = {http://dx.doi.org/10.1080/00268976.2015.1029027},
volume = {113},
year = {2015}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - An accurate representation of molecular association is a vital ingredient of advanced equations of state (EOSs), providing a description of thermodynamic properties of complex fluids where hydrogen bonding plays an important role. The combination of the first-order thermodynamic perturbation theory (TPT1) of Wertheim for associating systems with an accurate description of the structural and thermodynamic properties of the monomer fluid forms the basis of the statistical associating fluid theory (SAFT) family of EOSs. The contribution of association to the free energy in SAFT and related EOSs is very sensitive to the nature of intermolecular potential used to describe the monomers and, crucially, to the accuracy of the representation of the thermodynamic and structural properties. Here we develop an accurate description of the association contribution for use within the recently developed SAFT-VR Mie framework for chain molecules formed from segments interacting through a Mie potential [T. Lafitte, A. Apostolakou, C. Avendaño, A, Galindo, C. S. Adjiman, E. A. Müller, and G. Jackson, J. Chem. Phys. 139, 154504 (2013)]. As the Mie interaction represents a soft-core potential model, a method similar to that adopted for the Lennard-Jones potential [E. A. Müller and K. E. Gubbins, Ind. Eng. Chem. Res. 34, 3662 (1995)] is employed to describe the association contribution to the Helmholtz free energy. The radial distribution function (RDF) of the Mie fluid (which is required for the evaluation of the integral at the heart of the association term) is determined for a broad range of thermodynamic conditions (temperatures and densities) using the reference hyper-netted chain (RHNC) integral-equation theory. The numerical data for the association kernel of Mie fluids with different association geometries are then correlated for a range of thermodynamic states to obtain a general expression for the association contribution which can be applied for varying values
AU  - Dufal,S
AU  - Lafitte,T
AU  - Haslam,AJ
AU  - Galindo,A
AU  - Clark,GNI
AU  - Vega,C
AU  - Jackson,G
DO  - 10.1080/00268976.2015.1029027
EP  - 984
PY  - 2015///
SN  - 1362-3028
SP  - 948
TI  - The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids
T2  - Molecular Physics
UR  - http://dx.doi.org/10.1080/00268976.2015.1029027
UR  - http://hdl.handle.net/10044/1/24013
VL  - 113
ER  -
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