Thermodynamic models applied to CO₂ absorption modelling

Carbon capture, utilisation, and storage (CCUS) is considered as the least cost-intensive option towards achieving the emission reduction target by 2050. One of the important technologies to remove CO2 from different gas streams is solvent-based CO2 capture. Modelling and simulation of solvent-based CO2 capture processes have been attracting a lot of attention in recent years. Thermodynamic models play a vital role in these modelling and simulation studies. Hence, this study critically reviews the thermodynamic models applied in the modelling of solvent-based CO2 capture systems over the past years, to provide a guideline for the selection of the optimum models for future studies. These models have wide applications in two main areas: Equilibrium modelling [vapour-liquid equilibrium (VLE) (physical) and speciation equilibrium (chemical)], and calculation of some thermodynamic properties. VLE and speciation modelling methods are classified rigorously. VLE modelling methods are classified as homogeneous, heterogeneous, and empirical, and speciation modelling methods are classified as iterative (which could be stoichiometric and non-stoichiometric) and non-iterative. Thermodynamic models are categorised into three key families: Activity-coefficient based, equation of state based, and quantum mechanical based. Theory and concepts of different thermodynamic models are presented. Some selected studies that used each family of thermodynamic models are reviewed.