Kinetic Modelling of Gas Hydrate Systems

Using the naturally occurring NG hydrates around the world as a source of NG by replacing the gas with CO2 we may hit two birds with one stone as this would be a way to extract energy and store CO2.

The goal of this project is to formulate a kinetic theory of how the exchange of the gas molecules in the hydrate structure occurs.

The thermodynamics of gas hydrates is well described in the literature, whereas the kinetics of the formation, decomposition and the swapping of the guest molecule is not to the same extent.


Much focus has been put in the inhibition of the formation of gas hydrates in pipelines as they pose issues for the extraction line, but lately the interest of using the naturally occurring formations of natural gas hydrates as a possible energy source has resurfaced after lying dormant for some time.


In connection to this, the swapping of gasses in the hydrates has become a main interest in order to both store greenhouse gasses and to preserve the integrity of especially the deep-sea formations, during the extraction of the natural gas.


As the system is highly influenced by the geometry; the project will incorporate symmetry consideration into the energy configuration of the crystal lattice.


For modelling the specific kinetics of the guest molecules and their interactions with one another and the cage structure, and to further our understanding of the underlying mechanics, molecular dynamics and time dependent density functional theory will be applied to the system.


More specifically the study will focus on the physical process involved in the swapping of the guest molecule from one species with another, and the related physical processes occurring during the swap.


Main supervisor:

Associate Professor Nicolas von Solms


Co- supervisor:

Associate Professor Alexander Shapiro


Carsten Fritzner Frøstrup
Research Assistant
DTU Chemical Engineering


Nicolas von Solms
DTU Chemical Engineering
+45 45 25 28 67