File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Energetic molecules encapsulated inside carbon nanotubes and between graphene layers: DFT calculations

TitleEnergetic molecules encapsulated inside carbon nanotubes and between graphene layers: DFT calculations
Authors
KeywordsCarbon nanostructures
Coulombic interactions
Decomposition pathway
DFT calculation
Energetic molecules
Issue Date2011
PublisherAmerican 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?
AbstractInsensitive 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 Identifierhttp://hdl.handle.net/10722/135376
ISSN
2015 Impact Factor: 4.509
2015 SCImago Journal Rankings: 1.995
ISI Accession Number ID
Funding AgencyGrant Number
Government of Canada
Natural Sciences and Engineering Research Council of Canada (NSERC)
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 FieldValueLanguage
dc.contributor.authorSmeu, Men_HK
dc.contributor.authorZahid, Fen_HK
dc.contributor.authorJi, Wen_HK
dc.contributor.authorGuo, Hen_HK
dc.contributor.authorJaidann, Men_HK
dc.contributor.authorAbouRachid, Hen_HK
dc.date.accessioned2011-07-27T01:34:15Z-
dc.date.available2011-07-27T01:34:15Z-
dc.date.issued2011en_HK
dc.identifier.citationJournal Of Physical Chemistry C, 2011, v. 115 n. 22, p. 10985-10989en_HK
dc.identifier.issn1932-7447en_HK
dc.identifier.urihttp://hdl.handle.net/10722/135376-
dc.description.abstractInsensitive 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.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jpccck/en_HK
dc.relation.ispartofJournal of Physical Chemistry Cen_HK
dc.subjectCarbon nanostructures-
dc.subjectCoulombic interactions-
dc.subjectDecomposition pathway-
dc.subjectDFT calculation-
dc.subjectEnergetic molecules-
dc.titleEnergetic molecules encapsulated inside carbon nanotubes and between graphene layers: DFT calculationsen_HK
dc.typeArticleen_HK
dc.identifier.emailZahid, F: fzahid@hku.hken_HK
dc.identifier.authorityZahid, F=rp01472en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp201756pen_HK
dc.identifier.scopuseid_2-s2.0-79958703073en_HK
dc.identifier.hkuros187703en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-79958703073&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume115en_HK
dc.identifier.issue22en_HK
dc.identifier.spage10985en_HK
dc.identifier.epage10989en_HK
dc.identifier.isiWOS:000291079900008-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridSmeu, M=15756486000en_HK
dc.identifier.scopusauthoridZahid, F=8568996000en_HK
dc.identifier.scopusauthoridJi, W=34975050300en_HK
dc.identifier.scopusauthoridGuo, H=16236337600en_HK
dc.identifier.scopusauthoridJaidann, M=23485315600en_HK
dc.identifier.scopusauthoridAbouRachid, H=6603244460en_HK

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats