Molecular modeling study of CO2 absorption

In the first stage of the project level of modeling will be selected and technical issues will be addressed. The aim will be to use advanced representations of all components of the CO2-amine-water system, while at the same time making sure calculations d o not become too time consuming. Once level of modeling is settled the parameters needed for different parts of the system will be determined. In the second stage calculations will be carried out and results compared with available experimental data. The models will, if needed, be adjusted to achieve the best possible overall agreement with experimental data. Finally in the third stage the models will be used to obtain results and draw conclusions from the model(s). The models are expected to provide in sight on effects of changes on composition on equilibrium constants. The models should also provide information on changes in equilibrium over temperature. For new solvents the model is expected to provide insight on species formed and overall predictions of reaction-rates and energy consumption. The work will be carried out in cooperation with Professor Kenneth Merz. He is currently at Pennsylvania State University but will be moving to the University of Florida. He has done a lot of work on the modelin g in biochemistry. While the application of the modeling is quite different in the present work the types of molecular interaction are of exactly the same nature as found in biochemical systems. CO2, water, molecules with amine and hydroxyl functionalitie s are all studied in biochemistry. The application of models from biochemistry is therefore expected to be straightforward.