Q-CCUS - Reliable electrolyte models for CCUS digital twins

Development, parametrization, and benchmarking of electrolyte thermodynamic models to describe thermodynamic and physical properties of chemical systems relevant to Carbon Capture Utilization and Storage.

Carbon Capture Utilization and Storage (CCUS) is a current fundamental alternative to reduce the net emission of carbon in the environment and mitigate the impact of global warming.

The success of this endeavor depends on reliable and fast methods and models to accurately predict the properties of the chemical systems involved in all the steps of the industrial chain of carbon, from its capture to its storage.

In this project, we aim to develop, parametrize, and benchmark different electrolyte thermodynamic models, including models based on excess Gibbs free energy, and electrolyte equations of state, in the context of systems relevant to CCUS.

DTU’s electrolyte database will be integrated to curate and improve the reliability of experimental data to use in the parametrization of the models.

The systems of interest present not only polar components, but also weak electrolytes which partially dissociate in solution, presenting a problem which is not already solved by current models being used in literature.

Studying the underlying fundamental microscopic interactions and the chemical theories associated with it is a vital step in the development of such models.

It is expected to compare state-of-the-art models such as e-NRTL, extended UNIQUAC, and Pitzer against more recent models, such as e-CPA and e-SAFT-VR-Mie.

Main supervisor:

Xiaodong Liang



Co- supervisors:
Georgios M. Kontogeorgis
Bjørn Maribo-Mogensen


Gabriel Moraes Silva
PhD student
DTU Chemical Engineering


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


Georgios Kontogeorgis
DTU Chemical Engineering
+45 45 25 28 59