Design of energy efficient reactive solvents for post combustion CO2 capture using computer aided approach

Abstract The reduction of CO2 emissions has become a challenge due to rapid economic growth all over the world. Growing concerns on this issue have led the researcher to develop and implement several strategies including one very promising strategy involving CO2 capture from power plants. This paper presents a Computer Aided Molecular Design (CAMD) technique to design new alternative solvents as replacements for commonly used solvents during the post combustion carbon capture process in power plants, which is often costly and energy intensive. The CAMD technique can quickly identify the most suitable solvents and avoid spending resources on infeasible solvent replacements. In this study, the reverse design approach is used where, first, the criteria of the targeted solvents are identified and then the desired solvent candidates generated. The methods for this work consists of five steps: 1) Problem formulation, 2) Generation of single reactive solvent candidate using ProCAMD tools in ICAS software, 3) Prediction of the reaction mechanism between the potential amine solvent candidate and CO2 using the zwitterion mechanism and base-catalysed hydration mechanism, 4) Evaluation of process performance by calculating the heat required for the solvent regeneration process, and 5) Selection of the best solvent candidate based on its desired process performance. The result of this study reveals that 25 amine-based solvents for the chemical absorption process were successfully generated from the amine and alcohol functional groups. By using the proposed solvent, significant savings on regeneration energy, up to 31.4%, could be achieved compared to the conventional solvent, MEA. The percentage average absolute deviation (AAD) of the property prediction model that this study used to estimate the value of heat of formation is 4.67%. This finding is important to further reduce the regeneration energy, which makes the CO2 capture process costly, and achieve a more sustainable and cleaner environment.

[1]  O. Edenhofer.  Climate change 2014 : mitigation of climate change : Working Group III contribution to the fifth assessment report of the Intergovernmental Panel on Climate Change , 2015 .

[2]  Yuichi Fujioka,et al.  Evaluation method of novel absorbents for CO2 capture , 2009 .

[3]  Luke E. K. Achenie,et al.  The optimal design of refrigerant mixtures for a two-evaporator refrigeration system , 1997 .

[4]  Yuichi Fujioka,et al.  Synthesis and selection of hindered new amine absorbents for CO2 capture , 2011 .

[5]  Kunwoo Han,et al.  Current status and challenges of the ammonia-based CO2 capture technologies toward commercialization , 2013 .

[6]  T. Hamilton,et al.  Ab Initio Calculation of the Heats of Formation of Nitrosamides: Comparison with Nitramides , 1999 .

[7]  Athanasios I. Papadopoulos,et al.  Systematic selection of amine mixtures as post-combustion CO2 capture solvent candidates , 2016 .

[8]  Rafiqul Gani,et al.  Design of formulated products: Experimental component , 2012 .

[9]  Ruifeng Li,et al.  Adsorption of carbon dioxide on alkali-modified zeolite 13X adsorbents , 2007 .

[10]  Abass A. Olajire,et al.  CO2 capture and separation technologies for end-of-pipe applications – A review , 2010 .

[11]  Kyle V. Camarda,et al.  5. Optimization-Based Approaches to Computational Molecular Design , 2011 .

[12]  David Hopkinson,et al.  Solvent Optimization of Conventional Absorption Processes for CO2 Capture from Postcombustion Flue Gases , 2014 .

[13]  Jan Mertens,et al.  Understanding ethanolamine (MEA) and ammonia emissions from amine based post combustion carbon capture: Lessons learned from field tests , 2013 .

[14]  H. Hashim,et al.  Optimal Solvent Design for CO2 Capture Process , 2015 .

[15]  K. Lee,et al.  Solubility of Carbon Dioxide in Aqueous Solutions of Three Secondary Amines: 2-(Butylamino)ethanol, 2-(Isopropylamino)ethanol, and 2-(Ethylamino)ethanol Secondary Alkanolamine Solutions , 2017 .

[16]  Geoff W. Stevens,et al.  Membrane-based carbon capture from flue gas: a review , 2015 .

[17]  Uthaiporn Suriyapraphadilok,et al.  Systematic screening methodology and energy efficient design of ionic liquid-based separation processes , 2016 .

[18]  D. Quang,et al.  Study of Novel Solvent for CO2 Post-combustion Capture , 2015 .

[19]  Mohammad Abu Zahra,et al.  Aqueous amine solution characterization for post-combustion CO2 capture process , 2017 .

[20]  Haslenda Hashim,et al.  A cleaner and greener fuel: Biofuel blend formulation and emission assessment , 2017 .

[21]  C. Bouallou,et al.  Assessment of different methods of CO2 capture in post-combustion using ammonia as solvent , 2015 .

[22]  Jay H. Lee,et al.  Carbon capture from stationary power generation sources: A review of the current status of the technologies , 2013, Korean Journal of Chemical Engineering.

[23]  Eugeny Y. Kenig,et al.  CO2‐Alkanolamine Reaction Kinetics: A Review of Recent Studies , 2007 .

[24]  L. M. Thomson,et al.  Theoretical Thermochemistry: Ab Initio Heat of Formation for Hydroxylamine , 2003 .

[25]  Mj Martin Tuinier,et al.  Cryogenic CO2 capture using dynamically operated packed beds , 2010 .

[26]  Zhiwu Liang,et al.  Review on current advances, future challenges and consideration issues for post-combustion CO2 capture using amine-based absorbents , 2016 .

[28]  Arlinda F. Ciftja,et al.  Carbamate Formation in Aqueous - diamine - CO2 Systems , 2013 .

[29]  Palitha Jayaweera,et al.  Update on Mixed-salt Technology Development for CO2 Capture from Post-combustion Power Stations , 2014 .

[30]  Ali Abbas,et al.  In silico design of solvents for carbon capture with simultaneous optimisation of operating conditions , 2014 .

[31]  Fadwa T. Eljack,et al.  Ionic liquid design for enhanced carbon dioxide capture by computer-aided molecular design approach , 2015, Clean Technologies and Environmental Policy.

[32]  A. Shamov,et al.  Enthalpies of formation of mono substituted nitrobenzenes: A quantum chemistry study , 2013 .

[33]  Maria A. Barrufet,et al.  Analysis of the technical, microeconomic, and political impact of a carbon tax on carbon dioxide sequestration resulting from liquefied natural gas production , 2014, Clean Technologies and Environmental Policy.

[34]  M. Mercedes Maroto-Valer,et al.  An overview of current status of carbon dioxide capture and storage technologies , 2014 .

[35]  A. Bandyopadhyay,et al.  Amine versus ammonia absorption of CO2 as a measure of reducing GHG emission: a critical analysis , 2011 .

[36]  Xiaomei Wu,et al.  The Advances of Post-combustion CO2 Capture with Chemical Solvents: Review and Guidelines☆ , 2014 .

[37]  Christianto Wibowo,et al.  An integrative approach to product development—A skin-care cream , 2008, Computers & Chemical Engineering.

[38]  Krist V. Gernaey,et al.  A systematic methodology for design of tailor-made blended products , 2014, Comput. Chem. Eng..

[39]  Luke E. K. Achenie,et al.  Computer aided solvent design for extractive fermentation , 2002 .

[40]  A. Flores‐Tlacuahuac,et al.  An optimization approach for CO2 capture using ionic liquids , 2017 .

[41]  W.P.M. van Swaaij,et al.  Energy Efficient Solvents for CO2 Absorption from Flue Gas: Vapor Liquid Equilibrium and Pilot Plant Study☆ , 2013 .

[42]  O. Y. Orhan,et al.  Kinetic performance of ionic liquid – diethanolamine system for CO2 absorption , 2016 .

[43]  P. Feron,et al.  CO2 absorption into aqueous amine blended solutions containing monoethanolamine (MEA), N,N-dimethylethanolamine (DMEA), N,N-diethylethanolamine (DEEA) and 2-amino-2-methyl-1-propanol (AMP) for post-combustion capture processes , 2015 .

[44]  Claire S. Adjiman,et al.  Integrated solvent and process design using a SAFT-VR thermodynamic description: High-pressure separation of carbon dioxide and methane , 2011, Comput. Chem. Eng..

[45]  Zhiwu Liang,et al.  Study of Formation of Bicarbonate Ions in CO2-Loaded Aqueous Single 1DMA2P and MDEA Tertiary Amines and Blended MEA–1DMA2P and MEA–MDEA Amines for Low Heat of Regeneration , 2016 .

[46]  Meihong Wang,et al.  Post-combustion CO2 capture with chemical absorption: A state-of-the-art review , 2011 .

[47]  Chih-Hung Huang,et al.  A Review of CO2 Capture by Absorption and Adsorption , 2012 .