Total views : 253
Molecular Dynamic Simulation of Amine-CO2 Absorption Process
Objectives: Modelling and simulation of amine absorption process for CO2 removal at macro-scale is well established. This study used to investigate the amine-CO2 absorption process at molecular level using Molecular Dynamic (MD) simulation. Methods/Statistical Analysis: Analysis on different types of amine and blended amines for absorption process was conducted in this study. COMPASS and Ewald models used for force field and summation method calculation, respectively. Findings: The results shows MEA solvent was the highest tendency (39.70%) to interact with CO2 compared to DEA and MDEA because can directly react with CO2 and easily form carbamate ions. Due to the lack of –HN bond in MDEA, it was determined to be less reactive and suggested to be blended with other reactive amines. Blended MDEA/AMP (33.50%) and MDEA/PZ (23.80%) improved the efficiency of MDEA in CO2 absorption process. The addition of AMP and PZ assisted MDEA to have intermolecular interaction with CO2. Application/Improvements: Research on molecular modelling of amine absorption process for CO2 capture was proposed in this study to give insight about this process at molecular level and to analyse the intermolecular interaction between CO2 and amine solution.
Alkanolamines, Absorption Process, Carbon Dioxide, Molecular Dynamic Simulation, Radial Distribution Function Analysis
- Atmospheric Concentrations of Greenhouse Gases. Environ. Panel Agency. 2016 1–12. Available from: https://www3.epa.gov/climatechange/pdfs/print_ghg-concentrations-2016
- Robinson K, McCluske A, Attalla M. The effect molecular structural variations has on the CO2 absorption characteristics of heterocyclic amines. Energy Procedia. 2012; 1097:1-27.
- Desideri U, Paolucci A. Performance modelling of a carbon dioxide removal system for power plants. Energy Conversion Management. 1999; 40(18):1899–915.
- Yu CH, Huang CH, Tan CS. A review of CO2 capture by absorption and adsorption. Aerosol and Air Quality Research. 2012; 12:745–69.
- Dubois L, Kahasha Mbasha P, Thomas D. CO2 absorption into aqueous solutions of a Polyamine (PZEA), a sterically hindered Amine (AMP), and their blends. Chemical Engineering Technology. 2010; 33(3): 461–7.
- Barzagli F, Mani F, Peruzzini M. Continuous cycles of CO2 absorption and amine regeneration with aqueous alkanolamines: A comparison of the efficiency between pure and blended DEA, MDEA and AMP solutions by 13C NMR spectroscopy. Energy and Environmental Science. 2010; 3(6):772-9.
- Mandal BP, Bandyopadhyay SS. Absorption of carbon dioxide into aqueous blends of 2-amino-2-methyl-1-propanol and monoethanolamine. Chemical Engineering Science. 2006; 61(16):5440–7.
- Accelrys. 2016. Available from: http://accelrys.com/
- Dubois L, Thomas D. Carbon dioxide absorption into aqueous amine based solvents: Modeling and absorption tests. Energy Procedia. 2011; 4:1353–60.
- Sartori G, Savage DW. Sterically hindered amines for carbon dioxide removal from gases. Industrial & Engineering Chemistry Fundamentals.1983; 22:239–49.
- Tobiesen FA, Svendsen HF, Mejdell T. Modeling of blast furnace CO2 capture using amine absorbents. Industrial & Engineering Chemistry Research. 2007; 46(23):7811–9.
- Idris Z, Eimer DA. Representation of CO2 absorption in sterically hindered amines. Energy Procedia. 2014; 51:247–52.
- Bavbek O, Alper E. Reaction mechanism and kinetics of aqueous solutions of primary and secondary alkanolamines. Turkish Journal of Chemistry. 1999; 23:293–300.
- Aroua MK, Ramasamy K, Haji-Sulaiman MZ. Modelling of carbon dioxide absorption in aqueous solutions of AMP and MDEA and their blends using Aspenplus. Separation and Purification Technology. 2002; 29(2):153–62.
- Jiangang, Lianjun, Xiuyun, Jiansheng, Xiaodong. Absorption of CO2 into aqueous solutions of methyldiethanolamine and activated methyldiethanolamine from a gas mixture in a hollow fiber contactor. Industrial & Engineering Chemistry Research. 2005; 44(24):9230–8.
- Adeosun A, El Hadri N, Goetheer E, Abu Zahra MRM. Absorption of CO2 by amine blends solution: An experimental evaluation. International Journal of Engineering and Science. 2013; 3(9):12–23.
- Zhang X, Zhang C-F, Qin S-J, Zheng Z-S. A kinetics study on the absorption of carbon dioxide into a mixed aqueous solution of methyldiethanolamine and piperazine. Industrial & Engineering Chemistry Research. 2001; 40(17):3785–91.
- There are currently no refbacks.
This work is licensed under a Creative Commons Attribution 3.0 License.