Imperial College London
Portrait Picture

George JACKSON BSc DPhil FRSC FRS

Faculty of Engineering, Department of Chemical Engineering

Professor of Chemical Physics
 
 
 
//

Contact

 

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

 
 
//

Location

 

RODH 605Roderic Hill BuildingSouth Kensington Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Lymperiadis:2008:10.1016/j.fluid.2008.08.005,
author = {Lymperiadis, A and Adjiman, CS and Jackson, G and Galindo, A},
doi = {10.1016/j.fluid.2008.08.005},
journal = {FLUID PHASE EQUILIBRIA},
pages = {85--104},
title = {A generalisation of the SAFT-gamma group contribution method for groups comprising multiple spherical segments},
url = {http://dx.doi.org/10.1016/j.fluid.2008.08.005},
volume = {274},
year = {2008}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - A new group contribution (GC) approach based on the statistical associating fluid theory (SAFT-gamma) has recently been proposed [A. Lymperiadis, C. S. Adjiman, A. Galindo, G. Jackson, J. Chem. Phys. 127 (2007) 234903]. In this continuum equation of state CC approach, the molecules are formed from fused heteronuclear spherical segments each of which represents a distinct chemical functional group. The different segments are characterised by size and attractive energy (well-depth and range) parameters, and a shape-factor parameter which describes the contribution that each segment makes to the overall molecular properties. In addition a number of bonding sites are included on a given segment to deal with association interactions where appropriate; the association between sites introduces two additional energy and range parameters. Our heteronuclear molecular models are thus fundamentally different from the homonuclear models employed with other GC versions of SAFT in which the GC concept is introduced to obtain average molecular parameters. In the Current work, we generalise the SAFY-gamma equation of state to treat chemical groups which are represented by more than a single spherical segment. This allows for a good description of the properties of large functional groups such as carboxyl and carbonyl groups. The original parameter table for the CH(3), CH(2), CH(3)CH, ACH (where AC denotes an aromatic carbon), ACCH(2), CH(2)=, CH= and OH groups is now extended to include the C=O, COCH, and NH(2) groups by examining the vapour-liquid equilibria (VLE) of pure 2-ketones, carboxylic acids, and primary amines. It is demonstrated that the proposed theory provides an excellent description of the vapour-liquid equilibria for all of the chemical families considered, and that the new group parameters can be used in a predictive fashion to model the phase behaviour of larger compounds not included in the estimation database. One of the principal advantages of the SAFT-gamma for
AU  - Lymperiadis,A
AU  - Adjiman,CS
AU  - Jackson,G
AU  - Galindo,A
DO  - 10.1016/j.fluid.2008.08.005
EP  - 104
PY  - 2008///
SN  - 0378-3812
SP  - 85
TI  - A generalisation of the SAFT-gamma group contribution method for groups comprising multiple spherical segments
T2  - FLUID PHASE EQUILIBRIA
UR  - http://dx.doi.org/10.1016/j.fluid.2008.08.005
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=000261566000013&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
VL  - 274
ER  -
Download