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) simula¬tion. Methods/Statistical Analysis: Analysis on different types...

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Main Authors:	Noorlisa, Harun, E. E., Masiren
Format:	Article
Language:	English
Published:	Informatics Publishing Limited 2017
Subjects:	TP Chemical technology
Online Access:	http://umpir.ump.edu.my/id/eprint/17089/ http://umpir.ump.edu.my/id/eprint/17089/ http://umpir.ump.edu.my/id/eprint/17089/ http://umpir.ump.edu.my/id/eprint/17089/1/Molecular%20dynamic%20simulation%20of%20amine-CO2%20absorption%20process.pdf

id	ump-17089
recordtype	eprints
spelling	ump-170892017-12-15T03:25:26Z http://umpir.ump.edu.my/id/eprint/17089/ Molecular Dynamic Simulation of Amine-CO2 Absorption Process Noorlisa, Harun E. E., Masiren TP Chemical technology 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) simula¬tion. 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. Informatics Publishing Limited 2017-01 Article PeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/17089/1/Molecular%20dynamic%20simulation%20of%20amine-CO2%20absorption%20process.pdf Noorlisa, Harun and E. E., Masiren (2017) Molecular Dynamic Simulation of Amine-CO2 Absorption Process. Indian Journal of Science and Technology, 10 (2). pp. 1-5. ISSN 0974-6846(print); 0974-5645(online) http://dx.doi.org/10.17485/ijst%2F2017%2Fv10i2%2F110382 DOI: 10.17485/ijst/2017/v10i2/110382
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Malaysia Pahang
building	UMP Institutional Repository
collection	Online Access
language	English
topic	TP Chemical technology
spellingShingle	TP Chemical technology Noorlisa, Harun E. E., Masiren Molecular Dynamic Simulation of Amine-CO2 Absorption Process
description	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) simula¬tion. 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.
format	Article
author	Noorlisa, Harun E. E., Masiren
author_facet	Noorlisa, Harun E. E., Masiren
author_sort	Noorlisa, Harun
title	Molecular Dynamic Simulation of Amine-CO2 Absorption Process
title_short	Molecular Dynamic Simulation of Amine-CO2 Absorption Process
title_full	Molecular Dynamic Simulation of Amine-CO2 Absorption Process
title_fullStr	Molecular Dynamic Simulation of Amine-CO2 Absorption Process
title_full_unstemmed	Molecular Dynamic Simulation of Amine-CO2 Absorption Process
title_sort	molecular dynamic simulation of amine-co2 absorption process
publisher	Informatics Publishing Limited
publishDate	2017
url	http://umpir.ump.edu.my/id/eprint/17089/ http://umpir.ump.edu.my/id/eprint/17089/ http://umpir.ump.edu.my/id/eprint/17089/ http://umpir.ump.edu.my/id/eprint/17089/1/Molecular%20dynamic%20simulation%20of%20amine-CO2%20absorption%20process.pdf
first_indexed	2023-09-18T22:23:20Z
last_indexed	2023-09-18T22:23:20Z
_version_	1777415802688897024

Molecular Dynamic Simulation of Amine-CO2 Absorption Process

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