TY - JOUR

T1 - Application of association models to mixtures containing alkanolamines

A1 - Avlund,Ane Søgaard

A1 - Eriksen,Daniel Kunisch

A1 - Kontogeorgis,Georgios

A1 - Michelsen,Michael Locht

AU - Avlund,Ane Søgaard

AU - Eriksen,Daniel Kunisch

AU - Kontogeorgis,Georgios

AU - Michelsen,Michael Locht

PB - Elsevier BV

PY - 2011

Y1 - 2011

N2 - Two association models,the CPA and sPC-SAFT equations of state, are applied to binarymixtures containing alkanolamines and hydrocarbons or water. CPA is applied to mixtures of MEA and DEA, while sPC-SAFT is applied to MEA–n-heptane liquid–liquid equilibria and MEA–water vapor–liquid equilibria. The role of association schemes is investigated in connection with CPA, while for sPC-SAFT emphasisis given on the role of different types of data in the determination of pure compound parameters suitable for mixture calculations. Moreover, the performance of CPA and sPC-SAFT for MEA-containing systems is compared.The investigation showed that vapor pressures and liquid densities were not sufficient for obtaining reliable parameters with either CPA or sPC-SAFT, but that at least one other type of information is needed. LLE data for a binary mixture of the associating component with an inert compound is very useful in the estimation. The simple 4-site scheme is suitable for both CPA and sPC-SAFT and little is gained by using more complex association schemes. Finally, the results of CPA and sPC-SAFT are overall similar and whatever differences are seen appear to be more related to details in the parametrization rather than the different functional forms of the two equations of state.

AB - Two association models,the CPA and sPC-SAFT equations of state, are applied to binarymixtures containing alkanolamines and hydrocarbons or water. CPA is applied to mixtures of MEA and DEA, while sPC-SAFT is applied to MEA–n-heptane liquid–liquid equilibria and MEA–water vapor–liquid equilibria. The role of association schemes is investigated in connection with CPA, while for sPC-SAFT emphasisis given on the role of different types of data in the determination of pure compound parameters suitable for mixture calculations. Moreover, the performance of CPA and sPC-SAFT for MEA-containing systems is compared.The investigation showed that vapor pressures and liquid densities were not sufficient for obtaining reliable parameters with either CPA or sPC-SAFT, but that at least one other type of information is needed. LLE data for a binary mixture of the associating component with an inert compound is very useful in the estimation. The simple 4-site scheme is suitable for both CPA and sPC-SAFT and little is gained by using more complex association schemes. Finally, the results of CPA and sPC-SAFT are overall similar and whatever differences are seen appear to be more related to details in the parametrization rather than the different functional forms of the two equations of state.

KW - DEA

KW - sPC-SAFT

KW - VLE

KW - LLE

KW - CPA

KW - Alkanolamine

U2 - 10.1016/j.fluid.2011.02.005

DO - 10.1016/j.fluid.2011.02.005

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1

VL - 306

SP - 31

EP - 37

ER -