THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE
Autor(a) principal: | |
---|---|
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=S0100-40422019000100022 |
Resumo: | Density functional theory (DFT) methods are used to study on TATP derivatives at DFT-B3LYP/6-311++G (d, p) level to improve TATP’s performance. The derivatives are 3,6,9-trimethyl-3,6,9-tris(trifluoromethyl)-1,2,4,5,7,8-hexaoxonane (TATP3F), 3,6,9-trimethyl-3,6,9-tris(nitromethyl)-1,2,4,5,7,8-hexaoxonane (TATPNO2) and (3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane-3,6,9-triyl)trimethanamine (TATPNH2). Stability and detonation performance of TATP derivatives were investigated. Detonation performance was estimated using density, heat of formation and EXPLO 5 software. Stability was evaluated by geometrical geometry and electronic structure. The simulation results reveal that TATPNO2 has a best oxygen balance, detonation performance (Q=5424 kJ kg-1, P=23.7 Gpa, D=7699 m s-1) and insensitivity. Since TATPNO2 is more excellent than TATP and traditional explosive TNT in detonation performance, it is a candidate of novel high energy density materials. |
id |
SBQ-3_f13b51457723f851a2aa6d5620a97d69 |
---|---|
oai_identifier_str |
oai:scielo:S0100-40422019000100022 |
network_acronym_str |
SBQ-3 |
network_name_str |
Química Nova (Online) |
repository_id_str |
|
spelling |
THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCETATPdensity functional theory (DFT)detonation performancesensitivitiesDensity functional theory (DFT) methods are used to study on TATP derivatives at DFT-B3LYP/6-311++G (d, p) level to improve TATP’s performance. The derivatives are 3,6,9-trimethyl-3,6,9-tris(trifluoromethyl)-1,2,4,5,7,8-hexaoxonane (TATP3F), 3,6,9-trimethyl-3,6,9-tris(nitromethyl)-1,2,4,5,7,8-hexaoxonane (TATPNO2) and (3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane-3,6,9-triyl)trimethanamine (TATPNH2). Stability and detonation performance of TATP derivatives were investigated. Detonation performance was estimated using density, heat of formation and EXPLO 5 software. Stability was evaluated by geometrical geometry and electronic structure. The simulation results reveal that TATPNO2 has a best oxygen balance, detonation performance (Q=5424 kJ kg-1, P=23.7 Gpa, D=7699 m s-1) and insensitivity. Since TATPNO2 is more excellent than TATP and traditional explosive TNT in detonation performance, it is a candidate of novel high energy density materials.Sociedade Brasileira de Química2019-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019000100022Química Nova v.42 n.1 2019reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170295info:eu-repo/semantics/openAccessMiao,ZongchengLi,FaanLuan,Yieng2019-02-20T00:00:00Zoai:scielo:S0100-40422019000100022Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2019-02-20T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE |
title |
THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE |
spellingShingle |
THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE Miao,Zongcheng TATP density functional theory (DFT) detonation performance sensitivities |
title_short |
THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE |
title_full |
THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE |
title_fullStr |
THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE |
title_full_unstemmed |
THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE |
title_sort |
THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE |
author |
Miao,Zongcheng |
author_facet |
Miao,Zongcheng Li,Faan Luan,Yi |
author_role |
author |
author2 |
Li,Faan Luan,Yi |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Miao,Zongcheng Li,Faan Luan,Yi |
dc.subject.por.fl_str_mv |
TATP density functional theory (DFT) detonation performance sensitivities |
topic |
TATP density functional theory (DFT) detonation performance sensitivities |
description |
Density functional theory (DFT) methods are used to study on TATP derivatives at DFT-B3LYP/6-311++G (d, p) level to improve TATP’s performance. The derivatives are 3,6,9-trimethyl-3,6,9-tris(trifluoromethyl)-1,2,4,5,7,8-hexaoxonane (TATP3F), 3,6,9-trimethyl-3,6,9-tris(nitromethyl)-1,2,4,5,7,8-hexaoxonane (TATPNO2) and (3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane-3,6,9-triyl)trimethanamine (TATPNH2). Stability and detonation performance of TATP derivatives were investigated. Detonation performance was estimated using density, heat of formation and EXPLO 5 software. Stability was evaluated by geometrical geometry and electronic structure. The simulation results reveal that TATPNO2 has a best oxygen balance, detonation performance (Q=5424 kJ kg-1, P=23.7 Gpa, D=7699 m s-1) and insensitivity. Since TATPNO2 is more excellent than TATP and traditional explosive TNT in detonation performance, it is a candidate of novel high energy density materials. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-01-01 |
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=S0100-40422019000100022 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019000100022 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0100-4042.20170295 |
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.1 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_ |
1750318119296958464 |