Molecular Dynamics Studies Of The Annealing Of Carbon Peapods

In the past 30 years, carbon kept surprising the scientific community given the previous assumption that all carbon structures are already known. Apart from graphite, diamond and amorphous; new carbon allotropes including fullerenes, carbon nanotubes (CNT) and graphenes were discovered in year 19...

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Main Author:	Lee, Thong Yan
Format:	Thesis
Language:	English
Published:	2018
Subjects:	QC1 Physics (General)
Online Access:	http://eprints.usm.my/47802/1/LEE%20THONG%20YAN%20PHD%20-%20MOLECULAR%20DYNAMICS%20STUDIES%20OF%20THE.pdf
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spelling	my-usm-ep.478022020-10-28T02:51:46Z Molecular Dynamics Studies Of The Annealing Of Carbon Peapods 2018-08 Lee, Thong Yan QC1 Physics (General) In the past 30 years, carbon kept surprising the scientific community given the previous assumption that all carbon structures are already known. Apart from graphite, diamond and amorphous; new carbon allotropes including fullerenes, carbon nanotubes (CNT) and graphenes were discovered in year 1985, 1991 and 2004 respectively. Carbon peapod is a hybrid carbon nanostructure in which fullerenes such as C60 are encapsulated in an outer carbon nanotube. Carbon peapod can be transformed into a double-walled carbon nanotube (DWCNT) through annealing process. In essence, the fullerenes will fuse and form a smaller CNT in the outer CNT which acts as a mold/container. However there are a few research gaps in the simulations of the annealing process, e.g., potential was not applied to the outer CNT of the peapod and long range (van der Waals) interactions was ignored. In this thesis, the structures of three carbon peapods with different diameters are first constructed based on experimentally measured data. The peapods in the study are 13C60@CNT(13, 5), 13C60@CNT(14, 7) and 13C60@CNT(12, 12), where there are 13 C60 molecules in each peapod. Classical molecular dynamics (MD) simulations are performed to study the morphological transition of carbon peapods into DWCNT for the whole annealing process which lasted for 1 ns. All MD simulations are done with LAMMPS and AIREBO is chosen as the potential to simulate the inter- and intra-molecular interactions among the carbon atoms. From the simulated results it is observed that increased reactivity of the carbon peapod is associated with increasing annealing temperature. 2018-08 Thesis http://eprints.usm.my/47802/ http://eprints.usm.my/47802/1/LEE%20THONG%20YAN%20PHD%20-%20MOLECULAR%20DYNAMICS%20STUDIES%20OF%20THE.pdf application/pdf en public phd doctoral Universiti Sains Malaysia Pusat Pengajian Sains Fizik
institution	Universiti Sains Malaysia
collection	USM Institutional Repository
language	English
topic	QC1 Physics (General)
spellingShingle	QC1 Physics (General) Lee, Thong Yan Molecular Dynamics Studies Of The Annealing Of Carbon Peapods
description	In the past 30 years, carbon kept surprising the scientific community given the previous assumption that all carbon structures are already known. Apart from graphite, diamond and amorphous; new carbon allotropes including fullerenes, carbon nanotubes (CNT) and graphenes were discovered in year 1985, 1991 and 2004 respectively. Carbon peapod is a hybrid carbon nanostructure in which fullerenes such as C60 are encapsulated in an outer carbon nanotube. Carbon peapod can be transformed into a double-walled carbon nanotube (DWCNT) through annealing process. In essence, the fullerenes will fuse and form a smaller CNT in the outer CNT which acts as a mold/container. However there are a few research gaps in the simulations of the annealing process, e.g., potential was not applied to the outer CNT of the peapod and long range (van der Waals) interactions was ignored. In this thesis, the structures of three carbon peapods with different diameters are first constructed based on experimentally measured data. The peapods in the study are 13C60@CNT(13, 5), 13C60@CNT(14, 7) and 13C60@CNT(12, 12), where there are 13 C60 molecules in each peapod. Classical molecular dynamics (MD) simulations are performed to study the morphological transition of carbon peapods into DWCNT for the whole annealing process which lasted for 1 ns. All MD simulations are done with LAMMPS and AIREBO is chosen as the potential to simulate the inter- and intra-molecular interactions among the carbon atoms. From the simulated results it is observed that increased reactivity of the carbon peapod is associated with increasing annealing temperature.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Lee, Thong Yan
author_facet	Lee, Thong Yan
author_sort	Lee, Thong Yan
title	Molecular Dynamics Studies Of The Annealing Of Carbon Peapods
title_short	Molecular Dynamics Studies Of The Annealing Of Carbon Peapods
title_full	Molecular Dynamics Studies Of The Annealing Of Carbon Peapods
title_fullStr	Molecular Dynamics Studies Of The Annealing Of Carbon Peapods
title_full_unstemmed	Molecular Dynamics Studies Of The Annealing Of Carbon Peapods
title_sort	molecular dynamics studies of the annealing of carbon peapods
granting_institution	Universiti Sains Malaysia
granting_department	Pusat Pengajian Sains Fizik
publishDate	2018
url	http://eprints.usm.my/47802/1/LEE%20THONG%20YAN%20PHD%20-%20MOLECULAR%20DYNAMICS%20STUDIES%20OF%20THE.pdf
_version_	1747821832654815232

Molecular Dynamics Studies Of The Annealing Of Carbon Peapods

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