THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019004800838 |
Resumo: | The power of a compound is enhanced by the direct connection of nitrogen atoms, and its stability can be improved through conjugated structure. So novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structures, detonation performance, and stabilities were calculated employing density functional theory (DFT). The detonation performance includes detonation pressure (P), detonation velocity (D), and heat of detonation (Q). Furthermore, the stability involves frontier molecular orbitals and impact sensitivity. Calculations reveal that they have an excellent power, detonation performance of N14 (P = 43.6 GPa, D = 10040 m s-1, Q = 2214 cal g-1) and N18 (P = 37.4 GPa, D = 9400 m s-1, Q = 2114 cal g-1) are comparable to CL-20. Besides, their impact sensitivities are slightly better than CL-20, therefore they are promising candidates in energetic materials. |
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THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18N14N18density functional theory (DFT)high energyhigh-nitrogenThe power of a compound is enhanced by the direct connection of nitrogen atoms, and its stability can be improved through conjugated structure. So novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structures, detonation performance, and stabilities were calculated employing density functional theory (DFT). The detonation performance includes detonation pressure (P), detonation velocity (D), and heat of detonation (Q). Furthermore, the stability involves frontier molecular orbitals and impact sensitivity. Calculations reveal that they have an excellent power, detonation performance of N14 (P = 43.6 GPa, D = 10040 m s-1, Q = 2214 cal g-1) and N18 (P = 37.4 GPa, D = 9400 m s-1, Q = 2114 cal g-1) are comparable to CL-20. Besides, their impact sensitivities are slightly better than CL-20, therefore they are promising candidates in energetic materials.Sociedade Brasileira de Química2019-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019004800838Química Nova v.42 n.8 2019reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170408info:eu-repo/semantics/openAccessChen,JifengYu,YiLi,YuchuanPang,Sipingeng2019-10-15T00:00:00Zoai:scielo:S0100-40422019004800838Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2019-10-15T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18 |
title |
THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18 |
spellingShingle |
THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18 Chen,Jifeng N14 N18 density functional theory (DFT) high energy high-nitrogen |
title_short |
THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18 |
title_full |
THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18 |
title_fullStr |
THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18 |
title_full_unstemmed |
THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18 |
title_sort |
THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18 |
author |
Chen,Jifeng |
author_facet |
Chen,Jifeng Yu,Yi Li,Yuchuan Pang,Siping |
author_role |
author |
author2 |
Yu,Yi Li,Yuchuan Pang,Siping |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Chen,Jifeng Yu,Yi Li,Yuchuan Pang,Siping |
dc.subject.por.fl_str_mv |
N14 N18 density functional theory (DFT) high energy high-nitrogen |
topic |
N14 N18 density functional theory (DFT) high energy high-nitrogen |
description |
The power of a compound is enhanced by the direct connection of nitrogen atoms, and its stability can be improved through conjugated structure. So novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structures, detonation performance, and stabilities were calculated employing density functional theory (DFT). The detonation performance includes detonation pressure (P), detonation velocity (D), and heat of detonation (Q). Furthermore, the stability involves frontier molecular orbitals and impact sensitivity. Calculations reveal that they have an excellent power, detonation performance of N14 (P = 43.6 GPa, D = 10040 m s-1, Q = 2214 cal g-1) and N18 (P = 37.4 GPa, D = 9400 m s-1, Q = 2114 cal g-1) are comparable to CL-20. Besides, their impact sensitivities are slightly better than CL-20, therefore they are promising candidates in energetic materials. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-08-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019004800838 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019004800838 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0100-4042.20170408 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Química Nova v.42 n.8 2019 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318119725826048 |