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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
Published: 2015
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TP Chemical technology
Online Access: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/
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spelling my.ump.umpir.124822022-02-16T11:41:06Z 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 pdf en http://umpir.ump.edu.my/id/eprint/12482/1/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN.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.
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
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/12482/1/FKKSA%20-%20MOHAMAD%20HAFIZ%20ZULKARNAIN%20BIN%20AZMAN.PDF
http://umpir.ump.edu.my/id/eprint/12482/
_version_ 1725972817931927552
score 13.211869

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