Thermodynamic modeling of CO2 gas hydrate formation systems

CO2 gas hydrate could become of great importance as they form the basis for a novel and environment friendly technology that concerns CO2 capture. Ionic liquids are promising promoters compared to traditional ones, because the gas hydrates can be formed at ambient temperature. 

In this project, the thermodynamics of the ionic liquid containing CO2 hydrate formation systems will be studied by a suitable framework combined with advanced thermodynamic models.

These models explicitly account for hydrogen bonding interactions and show advantages over the classical ones, especially on the predictive aspect, and are definitely more powerful in describing the phase behavior of the systems containing associating fluids. Among others, the CPA and PC-SAFT equations of state (EOS) are two of the most successful and widely used models.

There are no systematic investigations showing if ionic-liquids should be modelled as electrolytes, or associating fluids, or both, which will apparently affect the choice of modelling approach.

CO2 is not a polar compound, but it has been studied if a quadrupole term may improve the description of the phase behavior of CO2 containing systems, which will of course affect the interaction of CO2 with water, ionic-liquids, hydrocarbons and other gases, etc.

The state-of-the-art modeling framework for gas hydrate systems is the van der Waals – Platteeuw approach. It will be necessary to investigate if this approach is enough to model TBA halides containing gas hydrate systems.

Ionic-liquid containing systems are relatively new to the commercial process simulators, so it is very demanding to develop user friendly software to disseminate the research results to the academic colleagues and the industry.

Supervisor: Prof. Georgios Kontogeorgis,

Co-supervisor: Ass. Prof. Xiaodong Liang,


Georgios Kontogeorgis
DTU Chemical Engineering
+45 45 25 28 59


Xiaodong Liang
Associate Professor
DTU Chemical Engineering
+45 45 25 28 77