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Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ

The mixture of amine absorption process is an approach for mitigation of carbon dioxide (CO2) from flue gas that produces from power plant. Several experimental and simulation studies have been undertaken to understand this process but the mechanism of CO2 absorption into the aqueous blended amines...

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Main Authors: Noorlisa, Harun, Emyra Ezzaty, Masiren
Format: Article
Language:English
Published: Bangladesh University of Engineering and Technology 2017
Subjects:
TP Chemical technology
Online Access:http://umpir.ump.edu.my/id/eprint/20575/1/Molecular%20dynamic%20simulation%20of%20CO2%20absorption%20into%20mixed%20aqueous%20solutions%20MDEA-PZ.pdf
http://umpir.ump.edu.my/id/eprint/20575/
https://www.banglajol.info/index.php/CERB/article/view/33771
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spelling my.ump.umpir.205752018-02-23T07:29:02Z http://umpir.ump.edu.my/id/eprint/20575/ Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ Noorlisa, Harun Emyra Ezzaty, Masiren TP Chemical technology The mixture of amine absorption process is an approach for mitigation of carbon dioxide (CO2) from flue gas that produces from power plant. Several experimental and simulation studies have been undertaken to understand this process but the mechanism of CO2 absorption into the aqueous blended amines such as MDEA/PZ is not well understood and available knowledge within the open literature is limited. The aim of this study is to investigate the intermolecular interaction of the blended MDEA/PZ using Molecular Dynamics (MD) simulation. MD simulation was run under condition 313 K and 1 atm. The thermodynamic ensemble used were 200 ps for NVE and 1 ns for NVT. The periodic boundary is used to visualize the interaction of molecules of the whole system. The simulation method also involved calculation of force field and time integration algorithm.The results were interpreted in terms of Radial Distribution Function (RDF) analysis. It was observed that the hydroxyl group (OH) of MDEA is more attracted to water molecule compared to amino group (NH) of MDEA. The intermolecular interaction probability of OH and NH group of MDEA with CO2 in blended MDEA/PZ is higher than using pure MDEA. This finding shows that PZ molecule act as an activator to promote the intermolecular interaction between MDEA and CO2.Thus, blend of MDEA with PZ is expecting to increase the absorption rate of CO2 and reduce the heat regeneration requirement. Bangladesh University of Engineering and Technology 2017 Article PeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/20575/1/Molecular%20dynamic%20simulation%20of%20CO2%20absorption%20into%20mixed%20aqueous%20solutions%20MDEA-PZ.pdf Noorlisa, Harun and Emyra Ezzaty, Masiren (2017) Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ. Chemical Engineering Research Bulletin, 19 (Special). pp. 1-11. ISSN 0379-7678 (Print); 2072-9510 (Online) https://www.banglajol.info/index.php/CERB/article/view/33771 DOI: http://dx.doi.org/10.3329/cerb.v19i0.33771
institution Universiti Malaysia Pahang
building UMP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Pahang
content_source UMP Institutional Repository
url_provider http://umpir.ump.edu.my/
language English
topic TP Chemical technology
spellingShingle TP Chemical technology
Noorlisa, Harun
Emyra Ezzaty, Masiren
Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ
description The mixture of amine absorption process is an approach for mitigation of carbon dioxide (CO2) from flue gas that produces from power plant. Several experimental and simulation studies have been undertaken to understand this process but the mechanism of CO2 absorption into the aqueous blended amines such as MDEA/PZ is not well understood and available knowledge within the open literature is limited. The aim of this study is to investigate the intermolecular interaction of the blended MDEA/PZ using Molecular Dynamics (MD) simulation. MD simulation was run under condition 313 K and 1 atm. The thermodynamic ensemble used were 200 ps for NVE and 1 ns for NVT. The periodic boundary is used to visualize the interaction of molecules of the whole system. The simulation method also involved calculation of force field and time integration algorithm.The results were interpreted in terms of Radial Distribution Function (RDF) analysis. It was observed that the hydroxyl group (OH) of MDEA is more attracted to water molecule compared to amino group (NH) of MDEA. The intermolecular interaction probability of OH and NH group of MDEA with CO2 in blended MDEA/PZ is higher than using pure MDEA. This finding shows that PZ molecule act as an activator to promote the intermolecular interaction between MDEA and CO2.Thus, blend of MDEA with PZ is expecting to increase the absorption rate of CO2 and reduce the heat regeneration requirement.
format Article
author Noorlisa, Harun
Emyra Ezzaty, Masiren
author_facet Noorlisa, Harun
Emyra Ezzaty, Masiren
author_sort Noorlisa, Harun
title Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ
title_short Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ
title_full Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ
title_fullStr Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ
title_full_unstemmed Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ
title_sort molecular dynamic simulation of co2 absorption into mixed aqueous solutions mdea/pz
publisher Bangladesh University of Engineering and Technology
publishDate 2017
url http://umpir.ump.edu.my/id/eprint/20575/1/Molecular%20dynamic%20simulation%20of%20CO2%20absorption%20into%20mixed%20aqueous%20solutions%20MDEA-PZ.pdf
http://umpir.ump.edu.my/id/eprint/20575/
https://www.banglajol.info/index.php/CERB/article/view/33771
_version_ 1643668912863182848
score 13.211869

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