Molecular simulation studies of MDEA absorption process for CO2 capture

Concentration of CO2 in the earth is gradually increasing every year due to the increased energy use by an expanding economy and population, and an overall growth in emissions come from electricity generation and transportation. Since CO2 is a greenhouse gas, it will trap the heat inside the earth f...

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Main Author:	Wai Kean, Sin
Format:	Undergraduates Project Papers
Language:	English English English
Published:	2015
Subjects:	TP Chemical technology
Online Access:	http://umpir.ump.edu.my/id/eprint/11043/ http://umpir.ump.edu.my/id/eprint/11043/ http://umpir.ump.edu.my/id/eprint/11043/1/FKKSA%20-%20SIN%20WAI%20KEAN%20%28CD8924%29.pdf http://umpir.ump.edu.my/id/eprint/11043/2/FKKSA%20-%20SIN%20WAI%20KEAN%20%28CD8924%29%20CHAP%201.pdf http://umpir.ump.edu.my/id/eprint/11043/3/FKKSA%20-%20SIN%20WAI%20KEAN%20%28CD8924%29%20CHAP%203.pdf

id	ump-11043
recordtype	eprints
spelling	ump-110432015-11-04T00:56:40Z http://umpir.ump.edu.my/id/eprint/11043/ Molecular simulation studies of MDEA absorption process for CO2 capture Wai Kean, Sin TP Chemical technology Concentration of CO2 in the earth is gradually increasing every year due to the increased energy use by an expanding economy and population, and an overall growth in emissions come from electricity generation and transportation. Since CO2 is a greenhouse gas, it will trap the heat inside the earth from reflecting back to the outer space and consequently contribute to global warming. So, methyldiethanolamine (MDEA) absorption for CO2 capture process is developed to combat this trend due to its relatively high capacity, a low vapor pressure and small enthalpy of reaction with acid gases. Therefore, a research of studying methyldiethanolamine (MDEA) absorption process for CO2 capture through simulation is developed so that the intermolecular interaction between the solvent (MDEA) and the acid gas (CO2) during the absorption process can be investigated. Through the simulation, the optimum temperature of the carbon dioxide absorption will be determined. Molecular dynamic (MD) simulation will be used to study the interaction of molecule and give an insight on CO2 absorption process. To perform the molecular dynamic (MD) simulation two boxes of carbon dioxide gas and MDEA solvent will combine to study the absorption process. Moreover, thermodynamic condition under NVE, NPT and NVT will be set and the simulation results will be interpreted in terms of radical distribution function. Mean square displacement (MSD) is then used to determine the diffusivity of molecules. MD simulation is performed at temperature of 40°C and 45°C to observe the potential interaction of molecules. Binary system studies the solubility of MDEA in water. Tertiary system studies the potential interaction of CO2 in MDEA solution. It can be concluded that the molecular dynamic simulation clearly shows the potential interaction of molecules and its behaviour. 2015-01 Undergraduates Project Papers NonPeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/11043/1/FKKSA%20-%20SIN%20WAI%20KEAN%20%28CD8924%29.pdf application/pdf en http://umpir.ump.edu.my/id/eprint/11043/2/FKKSA%20-%20SIN%20WAI%20KEAN%20%28CD8924%29%20CHAP%201.pdf application/pdf en http://umpir.ump.edu.my/id/eprint/11043/3/FKKSA%20-%20SIN%20WAI%20KEAN%20%28CD8924%29%20CHAP%203.pdf Wai Kean, Sin (2015) Molecular simulation studies of MDEA absorption process for CO2 capture. Faculty of Chemical & Natural Resources Engineering, Universiti Malaysia Pahang. http://iportal.ump.edu.my/lib/item?id=chamo:91207&theme=UMP2
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Malaysia Pahang
building	UMP Institutional Repository
collection	Online Access
language	English English English
topic	TP Chemical technology
spellingShingle	TP Chemical technology Wai Kean, Sin Molecular simulation studies of MDEA absorption process for CO2 capture
description	Concentration of CO2 in the earth is gradually increasing every year due to the increased energy use by an expanding economy and population, and an overall growth in emissions come from electricity generation and transportation. Since CO2 is a greenhouse gas, it will trap the heat inside the earth from reflecting back to the outer space and consequently contribute to global warming. So, methyldiethanolamine (MDEA) absorption for CO2 capture process is developed to combat this trend due to its relatively high capacity, a low vapor pressure and small enthalpy of reaction with acid gases. Therefore, a research of studying methyldiethanolamine (MDEA) absorption process for CO2 capture through simulation is developed so that the intermolecular interaction between the solvent (MDEA) and the acid gas (CO2) during the absorption process can be investigated. Through the simulation, the optimum temperature of the carbon dioxide absorption will be determined. Molecular dynamic (MD) simulation will be used to study the interaction of molecule and give an insight on CO2 absorption process. To perform the molecular dynamic (MD) simulation two boxes of carbon dioxide gas and MDEA solvent will combine to study the absorption process. Moreover, thermodynamic condition under NVE, NPT and NVT will be set and the simulation results will be interpreted in terms of radical distribution function. Mean square displacement (MSD) is then used to determine the diffusivity of molecules. MD simulation is performed at temperature of 40°C and 45°C to observe the potential interaction of molecules. Binary system studies the solubility of MDEA in water. Tertiary system studies the potential interaction of CO2 in MDEA solution. It can be concluded that the molecular dynamic simulation clearly shows the potential interaction of molecules and its behaviour.
format	Undergraduates Project Papers
author	Wai Kean, Sin
author_facet	Wai Kean, Sin
author_sort	Wai Kean, Sin
title	Molecular simulation studies of MDEA absorption process for CO2 capture
title_short	Molecular simulation studies of MDEA absorption process for CO2 capture
title_full	Molecular simulation studies of MDEA absorption process for CO2 capture
title_fullStr	Molecular simulation studies of MDEA absorption process for CO2 capture
title_full_unstemmed	Molecular simulation studies of MDEA absorption process for CO2 capture
title_sort	molecular simulation studies of mdea absorption process for co2 capture
publishDate	2015
url	http://umpir.ump.edu.my/id/eprint/11043/ http://umpir.ump.edu.my/id/eprint/11043/ http://umpir.ump.edu.my/id/eprint/11043/1/FKKSA%20-%20SIN%20WAI%20KEAN%20%28CD8924%29.pdf http://umpir.ump.edu.my/id/eprint/11043/2/FKKSA%20-%20SIN%20WAI%20KEAN%20%28CD8924%29%20CHAP%201.pdf http://umpir.ump.edu.my/id/eprint/11043/3/FKKSA%20-%20SIN%20WAI%20KEAN%20%28CD8924%29%20CHAP%203.pdf
first_indexed	2023-09-18T22:11:22Z
last_indexed	2023-09-18T22:11:22Z
_version_	1777415049236709376

Molecular simulation studies of MDEA absorption process for CO2 capture

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