Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture

Carbon dioxide, CO2 capture by absorption with aqueous alkanolamines is considered an important technology for reducing CO2 emissions and global climate changes. The main objective of this work is to study the effect of temperature on intermolecular interaction of 1, 6-Hexamethylenediamine (HMDA) a...

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Main Author:	Mohamad Hafiz Zulkarnain, Azman
Format:	Undergraduates Project Papers
Language:	English English English
Published:	2015
Subjects:	TP Chemical technology
Online Access:	http://umpir.ump.edu.my/id/eprint/12482/ http://umpir.ump.edu.my/id/eprint/12482/ http://umpir.ump.edu.my/id/eprint/12482/1/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN.PDF http://umpir.ump.edu.my/id/eprint/12482/2/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN%20-%20CHAP%201.PDF http://umpir.ump.edu.my/id/eprint/12482/3/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN%20-%20CHAP%203.PDF

id	ump-12482
recordtype	eprints
spelling	ump-124822016-03-29T06:29:47Z http://umpir.ump.edu.my/id/eprint/12482/ Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture Mohamad Hafiz Zulkarnain, Azman TP Chemical technology Carbon dioxide, CO2 capture by absorption with aqueous alkanolamines is considered an important technology for reducing CO2 emissions and global climate changes. The main objective of this work is to study the effect of temperature on intermolecular interaction of 1, 6-Hexamethylenediamine (HMDA) absorption process for CO2 capture by using molecular dynamic (MD) simulation technique. The simulation was performed under condition NVE (200 ps) and NPT (500 ps) ensembles in material studio version 7.1. Two different temperature are used which are 313K and 333K for tertiary system (HMDA + CO2 + water, 1120). in this study, radial distribution function (RDF) and mean square displacement (MSD) are used to analyze intermolecular interaction exist in the system and self diffusion coefficient. According to the results, the possibility interaction or g(r) values of Ow-Hw (hydrogen bond) at 313K and 333K are (1.75 A, 19.75) and (1.75 A, 38.39). Meanwhile, g(r) value for intermolecular interaction of Nhmda-Cco2 (carbamate formation) are (3.75 A, 2.43) and (4.75 A, 2.61) at temperature 313K and 333K. Besides that, the value of self diffusion at 313K and 333K for HMDA and CO2 are (7.585E-07 m2/s, 2.5475E-06 m2 /s) and (7.6495E-07 m2/s, 2.7542E-06 m2/s) respectively. Based on the result, it found that the temperature 333K show higher result for intermolecular interaction and self diffusion coefficient compared to temperature 313K. It can be seen that, the result of this simulation is obey the theory which is as the temperature increase, the self diffusion coefficient and the g(r) value for intermolecular interaction also higher. 2015-01 Undergraduates Project Papers NonPeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/12482/1/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN.PDF application/pdf en http://umpir.ump.edu.my/id/eprint/12482/2/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN%20-%20CHAP%201.PDF application/pdf en http://umpir.ump.edu.my/id/eprint/12482/3/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN%20-%20CHAP%203.PDF Mohamad Hafiz Zulkarnain, Azman (2015) Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture. Faculty of Chemical & Natural Resources Engineering, Universiti Malaysia Pahang. http://iportal.ump.edu.my/lib/item?id=chamo:91363&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 Mohamad Hafiz Zulkarnain, Azman Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture
description	Carbon dioxide, CO2 capture by absorption with aqueous alkanolamines is considered an important technology for reducing CO2 emissions and global climate changes. The main objective of this work is to study the effect of temperature on intermolecular interaction of 1, 6-Hexamethylenediamine (HMDA) absorption process for CO2 capture by using molecular dynamic (MD) simulation technique. The simulation was performed under condition NVE (200 ps) and NPT (500 ps) ensembles in material studio version 7.1. Two different temperature are used which are 313K and 333K for tertiary system (HMDA + CO2 + water, 1120). in this study, radial distribution function (RDF) and mean square displacement (MSD) are used to analyze intermolecular interaction exist in the system and self diffusion coefficient. According to the results, the possibility interaction or g(r) values of Ow-Hw (hydrogen bond) at 313K and 333K are (1.75 A, 19.75) and (1.75 A, 38.39). Meanwhile, g(r) value for intermolecular interaction of Nhmda-Cco2 (carbamate formation) are (3.75 A, 2.43) and (4.75 A, 2.61) at temperature 313K and 333K. Besides that, the value of self diffusion at 313K and 333K for HMDA and CO2 are (7.585E-07 m2/s, 2.5475E-06 m2 /s) and (7.6495E-07 m2/s, 2.7542E-06 m2/s) respectively. Based on the result, it found that the temperature 333K show higher result for intermolecular interaction and self diffusion coefficient compared to temperature 313K. It can be seen that, the result of this simulation is obey the theory which is as the temperature increase, the self diffusion coefficient and the g(r) value for intermolecular interaction also higher.
format	Undergraduates Project Papers
author	Mohamad Hafiz Zulkarnain, Azman
author_facet	Mohamad Hafiz Zulkarnain, Azman
author_sort	Mohamad Hafiz Zulkarnain, Azman
title	Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture
title_short	Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture
title_full	Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture
title_fullStr	Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture
title_full_unstemmed	Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture
title_sort	molecular simulation studies of 1, 6 hexamethylenediamine (hmda) absorption process for co2 capture
publishDate	2015
url	http://umpir.ump.edu.my/id/eprint/12482/ http://umpir.ump.edu.my/id/eprint/12482/ http://umpir.ump.edu.my/id/eprint/12482/1/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN.PDF http://umpir.ump.edu.my/id/eprint/12482/2/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN%20-%20CHAP%201.PDF http://umpir.ump.edu.my/id/eprint/12482/3/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN%20-%20CHAP%203.PDF
first_indexed	2023-09-18T22:14:11Z
last_indexed	2023-09-18T22:14:11Z
_version_	1777415226549862400

Molecular simulation studies of 1, 6 hexamethylenediamine (HMDA) absorption process for co2 capture

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