CO2 Sequestration in Brines and Coal

image009Description: The combustion of fossil fuels releases large amounts of carbon dioxide into the atmosphere, which is known to cause global warming. One idea to get rid of the excess CO2 is to use brine aquifers to sequester the gas by using mineral trapping in brine aquifers, where the CO2 is introduced into solution, converted to carbonate, and associates ionically with metal ions to from insoluble metal carbonates. Our interest is to understand how brines can influence the sequestration of CO2 in brine aquifers. This project is in collaboration with NETL of Pittsburgh and Penn State University.

Goals: The goals of this project are to apply computational techniques to determine the properties under which CO2 may be best sequestered in brine aquifers. FEP/MC simulations are used to determine the solubility of CO2 in various brine solutions and hybrid QM/MM dynamics simulations are performed to look at the conversion of CO2 to carbonate in the presence of high concentrations of ions. Together, these simulations will provide a molecular explanation of the factors that most influence the CO2 sequestration process from a thermodynamic, kinetic, and structural aspect.


  • Dick, T. et al. Molecular basis for carbon dioxide sequestration in coal. Preprints of Symposia – American Chemical Society, Division of Fuel Chemistry, 47(1), 14-16, 2002.
  • Dick, Thomas J., et al. Advancements in CO2 Sequestration: Development and Testing of Aqueous Parameters for Carbon Dioxide. Manuscript in preparation.
  • Dick, Thomas J., et al. Advancements in CO2 Sequestration: Solubility of CO2 in Brines using FEP/MC Simulations,. Manuscript in preparation.