Molecular dynamics simulation studies of absorption in piperazine activated MDEA solution

Farmahini, Amir Hajiahmadi, Kvamme, Bjørn and Kuznetsova, Tatiana (2011) Molecular dynamics simulation studies of absorption in piperazine activated MDEA solution. Physical Chemistry Chemical Physics, 13 28: 13070-13081. doi:10.1039/c0cp02238a

Author Farmahini, Amir Hajiahmadi
Kvamme, Bjørn
Kuznetsova, Tatiana
Title Molecular dynamics simulation studies of absorption in piperazine activated MDEA solution
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2011-07-28
Sub-type Article (original research)
DOI 10.1039/c0cp02238a
Open Access Status Not Open Access
Volume 13
Issue 28
Start page 13070
End page 13081
Total pages 12
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Subject 1606 Political Science
3100 Physics and Astronomy
Abstract Development of more efficient solvent solutions for removal of CO 2 from natural gas and flue gases is a major task, which contributes to improved design of process plants and leads to decreased costs for its removal. Understanding the mechanisms of CO2 absorption as well as analysis of undesired simultaneous processes is crucially important in this regard. In this work, we have applied Molecular Dynamics (MD) to investigate the absorption of CO2 from a binary mixture of CO2 and CH4 into aqueous piperazine activated MDEA solution. The MD simulations were performed at a constant temperature of 298 K for five different systems with a loading factor of 0.07 to provide insight into molecular distribution in the amine solution and to enhance understanding of absorption mechanisms on the molecular scale. Force field parameters that were missing from the OPLS-AA force field, as well as charge distribution of piperazine (PZ), protonated piperazine (PZH+), piperazine carbamate (PZCOO -) and MDEA were obtained by QM calculations. The results of our simulations emphasize the importance of piperazine and piperazine carbamate in accelerating the absorption process. For the first time, we have shown the undesirable trapping of CH4 by the amine solution and revealed that amine groups are mainly responsible for both absorption of CO2 and the undesired trapping of CH4.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemical Engineering Publications
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