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Article: Energetic molecules encapsulated inside carbon nanotubes and between graphene layers: DFT calculations
Title | Energetic molecules encapsulated inside carbon nanotubes and between graphene layers: DFT calculations | ||||||
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Authors | |||||||
Keywords | Carbon nanostructures Coulombic interactions Decomposition pathway DFT calculation Energetic molecules | ||||||
Issue Date | 2011 | ||||||
Publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jpccck/ | ||||||
Citation | Journal Of Physical Chemistry C, 2011, v. 115 n. 22, p. 10985-10989 How to Cite? | ||||||
Abstract | Insensitive energetic materials are desirable for propellants because of the reduced risks involved with their use. The ability to control the decomposition pathways for such materials is also of interest since it leads to optimal performance and controlled energy release. With these goals in mind, molecular structure and total energy calculations are used to investigate the confinement of energetic molecules inside carbon nanostructures. The molecules considered were FOX-7 (1,1-diamino-2,2-dinitroethylene), RDX (hexahydro-1,3,5-trinitro-striazine), HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine), DHT (3,6-di(hydrazino)-1,2,4,5-tetrazine), DiAT (3,6-diazido-1,2,4,5-tetrazine), DAAT (3,3′-azo-bis(6-amino-1,2,4,5- tetrazine)), and five different N-oxides of DAAT (DAATO n, with n = 1-5). Each of the eleven molecules is encapsulated inside a carbon nanotube (CNT) in order to determine if it is stabilized from such confinement. The calculations predict that each molecule could be stabilized by 32-53 kcal/mol if a CNT of appropriate size is used. FOX-7, RDX, and HMX were also confined between graphene layers, resulting in these molecules being stabilized by 28-40 kcal/mol. The stabilization stems from dispersion interactions between the molecules and carbon nanostructures, Coulombic interactions due to charge transfer, and intermolecular H-bonding in some cases. Overall, each molecule can be stabilized when encapsulated in a carbon nanostructure of appropriate size, thereby reducing its sensitivity. © 2011 American Chemical Society. | ||||||
Persistent Identifier | http://hdl.handle.net/10722/135376 | ||||||
ISSN | 2023 Impact Factor: 3.3 2023 SCImago Journal Rankings: 0.957 | ||||||
ISI Accession Number ID |
Funding Information: We gratefully acknowledge financial support from the Technology Innovation Fund from the Government of Canada and the Natural Sciences and Engineering Research Council of Canada (NSERC). The calculations were performed at the computation facilities of the Reseau Quebecois de Calcul de Haute Performance (RQCHP), and Consortium Laval, Universite du Quebec, McGill and Eastern Quebec (CLUMEQ). | ||||||
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Smeu, M | en_HK |
dc.contributor.author | Zahid, F | en_HK |
dc.contributor.author | Ji, W | en_HK |
dc.contributor.author | Guo, H | en_HK |
dc.contributor.author | Jaidann, M | en_HK |
dc.contributor.author | AbouRachid, H | en_HK |
dc.date.accessioned | 2011-07-27T01:34:15Z | - |
dc.date.available | 2011-07-27T01:34:15Z | - |
dc.date.issued | 2011 | en_HK |
dc.identifier.citation | Journal Of Physical Chemistry C, 2011, v. 115 n. 22, p. 10985-10989 | en_HK |
dc.identifier.issn | 1932-7447 | en_HK |
dc.identifier.uri | http://hdl.handle.net/10722/135376 | - |
dc.description.abstract | Insensitive energetic materials are desirable for propellants because of the reduced risks involved with their use. The ability to control the decomposition pathways for such materials is also of interest since it leads to optimal performance and controlled energy release. With these goals in mind, molecular structure and total energy calculations are used to investigate the confinement of energetic molecules inside carbon nanostructures. The molecules considered were FOX-7 (1,1-diamino-2,2-dinitroethylene), RDX (hexahydro-1,3,5-trinitro-striazine), HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine), DHT (3,6-di(hydrazino)-1,2,4,5-tetrazine), DiAT (3,6-diazido-1,2,4,5-tetrazine), DAAT (3,3′-azo-bis(6-amino-1,2,4,5- tetrazine)), and five different N-oxides of DAAT (DAATO n, with n = 1-5). Each of the eleven molecules is encapsulated inside a carbon nanotube (CNT) in order to determine if it is stabilized from such confinement. The calculations predict that each molecule could be stabilized by 32-53 kcal/mol if a CNT of appropriate size is used. FOX-7, RDX, and HMX were also confined between graphene layers, resulting in these molecules being stabilized by 28-40 kcal/mol. The stabilization stems from dispersion interactions between the molecules and carbon nanostructures, Coulombic interactions due to charge transfer, and intermolecular H-bonding in some cases. Overall, each molecule can be stabilized when encapsulated in a carbon nanostructure of appropriate size, thereby reducing its sensitivity. © 2011 American Chemical Society. | en_HK |
dc.language | eng | en_US |
dc.publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jpccck/ | en_HK |
dc.relation.ispartof | Journal of Physical Chemistry C | en_HK |
dc.subject | Carbon nanostructures | - |
dc.subject | Coulombic interactions | - |
dc.subject | Decomposition pathway | - |
dc.subject | DFT calculation | - |
dc.subject | Energetic molecules | - |
dc.title | Energetic molecules encapsulated inside carbon nanotubes and between graphene layers: DFT calculations | en_HK |
dc.type | Article | en_HK |
dc.identifier.email | Zahid, F: fzahid@hku.hk | en_HK |
dc.identifier.authority | Zahid, F=rp01472 | en_HK |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1021/jp201756p | en_HK |
dc.identifier.scopus | eid_2-s2.0-79958703073 | en_HK |
dc.identifier.hkuros | 187703 | en_US |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-79958703073&selection=ref&src=s&origin=recordpage | en_HK |
dc.identifier.volume | 115 | en_HK |
dc.identifier.issue | 22 | en_HK |
dc.identifier.spage | 10985 | en_HK |
dc.identifier.epage | 10989 | en_HK |
dc.identifier.isi | WOS:000291079900008 | - |
dc.publisher.place | United States | en_HK |
dc.identifier.scopusauthorid | Smeu, M=15756486000 | en_HK |
dc.identifier.scopusauthorid | Zahid, F=8568996000 | en_HK |
dc.identifier.scopusauthorid | Ji, W=34975050300 | en_HK |
dc.identifier.scopusauthorid | Guo, H=16236337600 | en_HK |
dc.identifier.scopusauthorid | Jaidann, M=23485315600 | en_HK |
dc.identifier.scopusauthorid | AbouRachid, H=6603244460 | en_HK |
dc.identifier.issnl | 1932-7447 | - |