Study of acid gas absorption by molecular simulation

This study investigates the equilibrium properties of aqueous amine solution on CO2 absorption using molecular modeling. Emissions from power plants account for a large portion of the total CO2 emissions in the US. Regulations have been proposed to control greenhouse gas emissions from power plants, which is driving the development of technologies for CO2 capture and sequestration (CCS). One of the most mature technologies is amine scrubbing which has been commonly used in natural gas treatment plants, refineries, and petrochemical plants. The challenge of amine scrubbing technology is the energy penalty associated with the CO2 solvent regeneration process. Therefore, it is critical to understand the molecular scale behavior of the CO2-alkanolamine systems in the CO2 absorption process by aqueous amine solutions. This could permit optimization or molecule design for future utility application. Using appropriate molecular simulation methods, the thermodynamic quantities of the CO2 chemical absorption in alkanolamine solutions can be estimated with acceptable accuracy, which consequently will help to estimate the energy requirement in the solvent regeneration with the least possible (or without) experiments. The result from the molecular simulation will be valuable to solvent selection/development/optimization and process design of the CO2 capture process.

Investigators:

Kunlei Liu (kunlei.liu@uky.edu) PI, Associated Director of CAER
Kun Liu (kun.liu@uky.edu) Engineer II
Naser Matin (naser.matin@uky.edu) Scientist II

Chin Feng Ng, Research Engineer Senior, Added on LCC, 03/07/2022

All investigators are associated with the Power Generation and Utility Fuels group in the Center for Applied Energy Research (CAER) University of Kentucky.

Computational Methods:

Gaussian09, and molecular simulations software (available at UK)

Publications

Grants

Liu, Kunlei10-733-UKRF US-China Clean Energy Research Center Advanced Coal Technology Consortium $1,559,340 West Virginia University 10/1/2010 6/30/2015
Liu, Kunlei 10-733-UKRF US-China Clean Energy Research Center Advanced Coal Technology Consortium West Virginia University 1/1/2013 - 6/30/2015 SCOPE
Liu, Kunlei DE-FE0007395 Application of A Heat-Integrated Post-combustion CO2 Capture System with Hitachi Advanced Solvent into Existing Coal-Fired Power Plant $9,596,881 Department of Energy 10/1/2011 7/31/2016
Liu, Kunlei PON2 127 1400002757 1 Carbon Management Research Group Slipstream Cost share Topic 1 KY Energy and Environment Cabinet 7/1/2014 - 6/30/2016 $2,225,745
Liu, Kunlei PON2 127 1400002757 1 Carbon Management Research Group and Support for DOE Cooperative Agreement DE-FE0007395 $1,000,000 KY Energy and Environment Cabinet 7/1/2014 6/30/2015
Liu, Kunlei PON2 127 1200003252 1 to Carbon Management Research Group KY Energy and Environment Cabinet 7/1/2012 - 6/30/2014 SCOPE
Liu, Kunlei PON2 127 1200003252 1 Carbon Management Research Group and Support for DOE Cooperative Agreement DE-FE0007395 $2,583,291 KY Energy and Environment Cabinet 7/1/2012 6/30/2014
Liu, Kunlei DE-SC0006378 STTR: A Contaminant-Tolerant Solvent/Stripping Chemical Hybrid Process for Carbon Capture in Existing Coal-Fired Power Plants $149,852 Green Technology Limited Company 2/1/2013 8/7/2014
Liu, Kunlei 1217-20814-REMIAS Advanced Solvents for CO2 Capture and Separation Technology for CO2 Sequestration to Enhance Utilization and Reduce Emissions from Wyoming Coal $300,000 University of Wyoming 1/1/2013 6/30/2014
Liu, Kunlei PON2 127 1300002784 1 Coal-fueled pressurized chemical looping combustion (PCLC) combinedcycle for power generation and CO2 capture $178,049 KY Energy and Environment Cabinet 7/1/2013 6/30/2014
Liu, Kunlei DE-FE0012926 An Advanced Catalytic Solvent for Lower Cost Post-combustion CO2 Capture in a Coal-fired Power Plant $888,922 Department of Energy 10/1/2013 9/30/2014
Liu, Kunlei NO ID Carbon Management Research Group: Cost Share for MIS#201304242012 Multiple Industry Sponsors 10/1/2013 - 9/30/2014 SCOPE
Liu, Kunlei PON2 1300001707 1 Efficiency improvement in CO2 capture solvent regeneration using a load leveling electricity to thermal energy absorption strategy KY Energy and Environment Cabinet 5/1/2013 - 6/30/2014 $203,344
Liu, Kunlei EP501-0000031367 Carbon Management Research Group Revenue Scope EPRI 7/1/2008 - 12/31/2014 SCOPE
Liu, Kunlei NO ID Carbon Management Research Group Revenue Duke Energy KY Inc 7/1/2008 - 12/31/2014 SCOPE
Liu, Kunlei 28070 Carbon Management Research Group Revenue Scope LG&E and KU Services Company 1/1/2011 - 12/31/2014 SCOPE
Liu, Kunlei NO ID Carbon Management Research Group Revenue Scope KY Power 7/1/2008 00:00:00 12/31/2014 SCOPE
Liu, Kunlei NO ID Carbon Management Research Group Multiple Industry Sponsors 7/1/2008 - 12/31/2014 $5,250,000
Liu, Kunlei DE-FE0007741 Low-Energy Solvents for Carbon Dioxide Capture Enabled by a Combination of Enzymes and Ultrasonics Novozymes North America Incorporated 10/1/2011 - 3/31/2015 $510,472