Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: insights from reactive molecular simulations
To get better insight into the effect of plasticizer 1,5-diazido-3-oxopentane (AZDEGDN) on the decomposition of nitrocellulose (NC) binders, thermogravimetric and reactive forcefield (ReaxFF) simulation was conducted. The decomposition process of NC and NC/AZDEGDN was simulated at different temperat...
Saved in:
| Published in | Journal of thermal analysis and calorimetry Vol. 149; no. 21; pp. 11761 - 11775 |
|---|---|
| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Cham
Springer International Publishing
01.11.2024
Springer Nature B.V |
| Subjects | |
| Online Access | Get full text |
Cover
Loading…
| Abstract | To get better insight into the effect of plasticizer 1,5-diazido-3-oxopentane (AZDEGDN) on the decomposition of nitrocellulose (NC) binders, thermogravimetric and reactive forcefield (ReaxFF) simulation was conducted. The decomposition process of NC and NC/AZDEGDN was simulated at different temperatures (1000–3500 K), as well as the reaction path, main products, and decomposition mechanism. The main decomposition products of NC/AZDEGDN by ReaxFF were N
2
, H
2
, NH
3
, H
2
O, CO
2
, and NO
2
, and the main generation pathways were summarized and verified by the radial distribution function. The addition of AZDEGDN decreased the activation energy of NC and accelerated the decomposition of NC. Some molecules and fragments decomposed from AZDEGDN reacted with the intermediates of NC molecular chains and promoted the decomposition of NC. Meanwhile, NO
2
decomposed from NC acted on AZDEGDN molecules to accelerate the decomposition of AZDEGDN. This study provides atomic insights into the decomposition process of NC/AZDEGDN, which may be helpful for further research on the reaction mechanism of energetic fuels. |
|---|---|
| AbstractList | To get better insight into the effect of plasticizer 1,5-diazido-3-oxopentane (AZDEGDN) on the decomposition of nitrocellulose (NC) binders, thermogravimetric and reactive forcefield (ReaxFF) simulation was conducted. The decomposition process of NC and NC/AZDEGDN was simulated at different temperatures (1000–3500 K), as well as the reaction path, main products, and decomposition mechanism. The main decomposition products of NC/AZDEGDN by ReaxFF were N
2
, H
2
, NH
3
, H
2
O, CO
2
, and NO
2
, and the main generation pathways were summarized and verified by the radial distribution function. The addition of AZDEGDN decreased the activation energy of NC and accelerated the decomposition of NC. Some molecules and fragments decomposed from AZDEGDN reacted with the intermediates of NC molecular chains and promoted the decomposition of NC. Meanwhile, NO
2
decomposed from NC acted on AZDEGDN molecules to accelerate the decomposition of AZDEGDN. This study provides atomic insights into the decomposition process of NC/AZDEGDN, which may be helpful for further research on the reaction mechanism of energetic fuels. To get better insight into the effect of plasticizer 1,5-diazido-3-oxopentane (AZDEGDN) on the decomposition of nitrocellulose (NC) binders, thermogravimetric and reactive forcefield (ReaxFF) simulation was conducted. The decomposition process of NC and NC/AZDEGDN was simulated at different temperatures (1000–3500 K), as well as the reaction path, main products, and decomposition mechanism. The main decomposition products of NC/AZDEGDN by ReaxFF were N2, H2, NH3, H2O, CO2, and NO2, and the main generation pathways were summarized and verified by the radial distribution function. The addition of AZDEGDN decreased the activation energy of NC and accelerated the decomposition of NC. Some molecules and fragments decomposed from AZDEGDN reacted with the intermediates of NC molecular chains and promoted the decomposition of NC. Meanwhile, NO2 decomposed from NC acted on AZDEGDN molecules to accelerate the decomposition of AZDEGDN. This study provides atomic insights into the decomposition process of NC/AZDEGDN, which may be helpful for further research on the reaction mechanism of energetic fuels. |
| Author | Geng, Shuang Zhang, Ting Guo, Zhuiyue Meng, Weifeng Qin, Weihua Cao, Weiguo Lan, Yanhua |
| Author_xml | – sequence: 1 givenname: Ting surname: Zhang fullname: Zhang, Ting organization: School of Environment and Safety Engineering, North University of China – sequence: 2 givenname: Weihua surname: Qin fullname: Qin, Weihua organization: School of Environment and Safety Engineering, North University of China – sequence: 3 givenname: Weifeng surname: Meng fullname: Meng, Weifeng organization: School of Environment and Safety Engineering, North University of China – sequence: 4 givenname: Zhuiyue surname: Guo fullname: Guo, Zhuiyue organization: School of Environment and Safety Engineering, North University of China – sequence: 5 givenname: Shuang surname: Geng fullname: Geng, Shuang organization: School of Environment and Safety Engineering, North University of China – sequence: 6 givenname: Weiguo surname: Cao fullname: Cao, Weiguo organization: School of Environment and Safety Engineering, North University of China – sequence: 7 givenname: Yanhua surname: Lan fullname: Lan, Yanhua email: yhlan@nuc.edu.cn organization: School of Environment and Safety Engineering, North University of China |
| BookMark | eNp9kEFPwyAYhomZiXP6BzyReK5CaUvxtmxzmky96MULoRQ2lhYmUBP_vcyaePP0vYfneb_kPQcT66wC4AqjG4wQvQ0YMUoylBcZJgUrM3YCpris6yxneTVJmaRc4RKdgfMQ9gghxhCegvCk5E5YE3roNJy_L1fr5TMUUqpOeRGN3cK4U7BV0vUHF0w0zh5Ja6J3CeqGzgV1B40NZruLAWrveuiVkNF8Kti7TsmhEx4G06d71MMFONWiC-ry987A2_3qdfGQbV7Wj4v5JpM5RTHTDaEIFRI3LBc50S3SqmKVoJjqoqmKVieOSUlaVSSKSEooq-sW5w2jlSjJDFyPvQfvPgYVIt-7wdv0khNMCGElRVWi8pGS3oXgleYHb3rhvzhG_DguH8flaVz-My5nSSKjFBJst8r_Vf9jfQMGNoB4 |
| Cites_doi | 10.1080/07370652.2020.1845874 10.1016/j.ijhydene.2021.08.234 10.1016/j.fuel.2016.03.008 10.1007/s10973-018-7521-3 10.1021/jp201599t 10.1016/j.jaap.2022.105853 10.1007/s10973-011-1746-8 10.1039/D0DT02250K 10.1016/j.cej.2023.141906 10.1007/s10973-020-09304-8 10.1021/jp980939v 10.1016/j.polymdegradstab.2019.109061 10.22211/cejem/92075 10.1016/j.jhazmat.2008.05.161 10.1063/1.3022125 10.1007/s00894-022-05203-x 10.1039/C8NJ03464H 10.3390/polym10070691 10.1021/jp004368u 10.1007/s10570-022-04651-1 10.1016/j.polymdegradstab.2003.10.008 10.1016/j.fpc.2023.05.004 10.6028/jres.057.026 10.1007/s10570-021-04162-5 10.1007/s10570-021-03837-3 10.1016/j.polymdegradstab.2005.04.021 10.1021/acs.jctc.5b00201 10.1021/ac60131a045 10.1016/j.renene.2023.119115 10.3390/polym15183656 10.1007/s10973-022-11754-1 10.1016/j.jaap.2019.05.009 10.1186/1758-2946-3-33 10.1016/j.comptc.2022.113834 10.1016/j.orggeochem.2008.08.012 10.1016/j.fuel.2019.116853 10.1007/s10973-023-12432-6 10.1016/j.proci.2020.06.078 10.1016/j.jhazmat.2014.02.039 10.1016/j.energy.2021.122258 10.1002/app.48592 10.1016/j.vacuum.2023.111929 10.1002/jrs.5464 |
| ContentType | Journal Article |
| Copyright | Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
| Copyright_xml | – notice: Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
| DBID | AAYXX CITATION |
| DOI | 10.1007/s10973-024-13495-9 |
| DatabaseName | CrossRef |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Chemistry |
| EISSN | 1588-2926 |
| EndPage | 11775 |
| ExternalDocumentID | 10_1007_s10973_024_13495_9 |
| GroupedDBID | -4Y -58 -5G -BR -EM -Y2 -~C .86 .VR 06C 06D 0R~ 0VY 1N0 2.D 203 29L 2J2 2JN 2JY 2KG 2KM 2LR 2P1 2VQ 2~H 30V 4.4 406 408 409 40D 40E 53G 5GY 5QI 5VS 67Z 6NX 8TC 8UJ 95- 95. 95~ 96X AAAVM AABHQ AACDK AAHNG AAIAL AAIKT AAJBT AANZL AARHV AARTL AASML AATNV AATVU AAUYE AAWCG AAYIU AAYQN AAYTO AAYZH ABAKF ABBBX ABBXA ABDBF ABDZT ABECU ABFTV ABHLI ABHQN ABJNI ABJOX ABKCH ABKTR ABMNI ABMQK ABNWP ABQBU ABQSL ABSXP ABTEG ABTHY ABTKH ABTMW ABULA ABWNU ABXPI ACAOD ACBXY ACDTI ACGFS ACHSB ACHXU ACIWK ACKNC ACMDZ ACMLO ACOKC ACOMO ACPIV ACSNA ACUHS ACZOJ ADHIR ADINQ ADKNI ADKPE ADMLS ADPHR ADRFC ADTPH ADURQ ADYFF ADZKW AEBTG AEFIE AEFQL AEGAL AEGNC AEJHL AEJRE AEKMD AEMSY AENEX AEOHA AEPYU AESKC AETLH AEVLU AEXYK AFBBN AFEXP AFGCZ AFLOW AFQWF AFWTZ AFZKB AGAYW AGDGC AGGDS AGJBK AGMZJ AGQEE AGQMX AGRTI AGWIL AGWZB AGYKE AHAVH AHBYD AHKAY AHSBF AHYZX AI. AIAKS AIGIU AIIXL AILAN AITGF AJBLW AJRNO AJZVZ ALMA_UNASSIGNED_HOLDINGS ALWAN AMKLP AMXSW AMYLF AOCGG ARMRJ AXYYD AYJHY AZFZN B-. B0M BA0 BDATZ BGNMA BSONS CAG COF CS3 CSCUP DDRTE DL5 DNIVK DPUIP DU5 EAD EAP EBLON EBS EIOEI EJD EMK EPL ESBYG ESX F5P FEDTE FERAY FFXSO FIGPU FINBP FNLPD FRRFC FSGXE FWDCC G-Y G-Z GGCAI GGRSB GJIRD GNWQR GQ6 GQ7 GQ8 GXS H13 HF~ HG5 HG6 HMJXF HQYDN HRMNR HVGLF HZ~ I-F IAO IHE IJ- IKXTQ ISR ITC ITM IWAJR IXC IXE IZIGR IZQ I~X I~Z J-C J0Z JBSCW JCJTX JZLTJ KDC KOV LAK LLZTM M4Y MA- MET MKB N2Q N9A NB0 NDZJH NPVJJ NQJWS NU0 O9- O93 O9G O9I O9J OAM OVD P19 P9N PF0 PT4 PT5 QOK QOR QOS R89 R9I RKA RNI RNS ROL RPX RSV RZC RZE RZK S16 S1Z S26 S27 S28 S3B SAP SCG SCLPG SCM SDH SHX SISQX SJYHP SNE SNPRN SNX SOHCF SOJ SPISZ SRMVM SSLCW STPWE SZN T13 T16 TEORI TSG TSK TSV TUC TUS U2A UG4 UOJIU UTJUX UZXMN VC2 VFIZW VH1 W23 W48 W4F WJK WK8 YLTOR Z45 Z5O Z7R Z7S Z7U Z7V Z7W Z7X Z7Y Z7Z Z81 Z83 Z85 Z86 Z87 Z88 Z8M Z8N Z8O Z8P Z8Q Z8R Z8T Z8W Z91 Z92 ZE2 ZMTXR ~02 ~8M AAPKM AAYXX ABBRH ABDBE ABFSG ACSTC ADHKG AEZWR AFDZB AFHIU AFOHR AGQPQ AHPBZ AHWEU AIXLP ATHPR AYFIA CITATION ABRTQ |
| ID | FETCH-LOGICAL-c270t-fb37004c1b92a23fd0fe696a717f4b64dfc279cc3de44c13c737988d12b976a53 |
| IEDL.DBID | U2A |
| ISSN | 1388-6150 |
| IngestDate | Fri Jul 25 11:00:33 EDT 2025 Tue Jul 01 02:44:54 EDT 2025 Fri Feb 21 02:38:31 EST 2025 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 21 |
| Keywords | AZDEGDN Decomposition Reactive forcefield Reaction pathway Nitrocellulose |
| Language | English |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c270t-fb37004c1b92a23fd0fe696a717f4b64dfc279cc3de44c13c737988d12b976a53 |
| Notes | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 |
| PQID | 3133395706 |
| PQPubID | 2043843 |
| PageCount | 15 |
| ParticipantIDs | proquest_journals_3133395706 crossref_primary_10_1007_s10973_024_13495_9 springer_journals_10_1007_s10973_024_13495_9 |
| ProviderPackageCode | CITATION AAYXX |
| PublicationCentury | 2000 |
| PublicationDate | 2024-11-01 |
| PublicationDateYYYYMMDD | 2024-11-01 |
| PublicationDate_xml | – month: 11 year: 2024 text: 2024-11-01 day: 01 |
| PublicationDecade | 2020 |
| PublicationPlace | Cham |
| PublicationPlace_xml | – name: Cham – name: Dordrecht |
| PublicationSubtitle | An International Forum for Thermal Studies |
| PublicationTitle | Journal of thermal analysis and calorimetry |
| PublicationTitleAbbrev | J Therm Anal Calorim |
| PublicationYear | 2024 |
| Publisher | Springer International Publishing Springer Nature B.V |
| Publisher_xml | – name: Springer International Publishing – name: Springer Nature B.V |
| References | Wei, Huang, Weng, Wang, Wang (CR2) 2021; 28 Sha, Zhang (CR19) 2023; 211 Saha, Bhowmick (CR40) 2019; 137 Hong, Si, Guo (CR38) 2021; 38 Stukowski (CR32) 2009; 18 Sivalingam, De, Karthik, Madras (CR42) 2004; 84 Tang, Li, Zhou, Miao, Jiang, Huang (CR1) 2022; 148 Yuan, Zhang, Gou, Huang, Bai, Guo (CR20) 2022; 1215 Sun, Xu, Qiu (CR11) 2022; 29 Berthumeyrie, Collin, Bussiere, Therias (CR14) 2014; 272 Arvelos, Abrahao, Hori (CR31) 2019; 141 Bayat, Chizari (CR45) 2018; 15 Kissinger (CR43) 1956; 57 Qi, Li, Zhao, Yan (CR17) 2019; 15 Neves, Angelin, Roldo, Melo (CR15) 2019; 50 Flory, DiMarzio (CR22) 1970; 23 Richards, Nash, Phipps, de Leeuw (CR16) 2018; 42 Li, Zhang, Liu, Xu, Xu, Lan, Fu, Zhang, Feng, Cao (CR35) 2023; 461 Yin, Tang, Wang, Liu, Tang (CR36) 2018; 10 Hong, Gao, Wang (CR39) 2022; 239 Shao, Wang (CR24) 2011 Liu, She, Yang, Jin, Tan, Chen (CR21) 2023; 148 O’Boyle, Banck, James, Morley, Vandermeersch, Hutchison (CR34) 2011; 3 Rychly, Lattuati-Derieux, Matisova-Rychla (CR13) 2012; 107 Duin, Dasgupta, Lorant, Goddard (CR18) 2001; 105 Lua, Su (CR41) 2006; 91 Nasser, Narges, Reza (CR8) 2020; 49 Pourmortazavi, Hosseini, Rahimi-Nasrabadi, Hajimirsadeghi, Momenian (CR9) 2009; 162 Li, Jin, Chai, Ding, Chu, Peng (CR10) 2020; 172 Zheng, Wang, Li, Qiao, Song, Guo (CR29) 2016; 177 Zhang, Chen, Zhao, Jin, He (CR46) 2023; 169 Liu, Liu, Zybin, Sun, Goddard (CR26) 2011; 115 Zhang, Wang, Sun, Luo (CR4) 2023; 15 Yi, Qin, Li, Zhao, Ma, Guo (CR28) 2022; 28 Zhang, Wang, Ren, Yang, Jia, Wang (CR7) 2021; 44 Wang, Zhao, Zhao, Xu, Ju (CR27) 2020; 26 Salmon, van Duin, Lorant, Marquaire, Goddard (CR30) 2009; 40 Li, Yu, Zhang, Chen, Cao, Lan (CR25) 2021; 46 Sun (CR23) 1998; 102 Huang, Wei, Weng, Wang (CR47) 2021; 28 Kissinger (CR44) 1957; 29 Chai, Duan, Cao, Li, Sun (CR48) 2020; 264 Wei, Huang, Wang, Wang, Zhou, He, Yuen, Wang (CR5) 2018; 134 Bayat, Jozi, Khanlari (CR3) 2020; 40 Dontgen, Przybylski-Freund, Kroeger, Kopp, Ismail, Leonhard (CR33) 2015; 11 Zhang, Zhang, Li, Xiao, Jiao, Xu, Lan, Fu, Shu, Cao (CR37) 2023; 217 Zhang, Cheng, Liu, Lou, Zhou, Wang (CR49) 2005; 147 Liu, Wang, Li, Gao, Wang (CR6) 2024; 4 Cieślak, Gańczyk-Specjalska, Drożdżewska-Szymańska, Uszynski (CR12) 2021; 143 T Saha (13495_CR40) 2019; 137 XF Yuan (13495_CR20) 2022; 1215 FP Zhang (13495_CR49) 2005; 147 LC Liu (13495_CR26) 2011; 115 Q Sun (13495_CR11) 2022; 29 J Rychly (13495_CR13) 2012; 107 DK Hong (13495_CR38) 2021; 38 S Berthumeyrie (13495_CR14) 2014; 272 ZQ Shao (13495_CR24) 2011 H Sun (13495_CR23) 1998; 102 HE Kissinger (13495_CR43) 1956; 57 F Yin (13495_CR36) 2018; 10 Y Liu (13495_CR6) 2024; 4 SS Huang (13495_CR47) 2021; 28 H Chai (13495_CR48) 2020; 264 JH Yi (13495_CR28) 2022; 28 DK Hong (13495_CR39) 2022; 239 XF Qi (13495_CR17) 2019; 15 RC Wei (13495_CR5) 2018; 134 A Neves (13495_CR15) 2019; 50 E Salmon (13495_CR30) 2009; 40 Y Bayat (13495_CR45) 2018; 15 JW Zhang (13495_CR46) 2023; 169 SM Pourmortazavi (13495_CR9) 2009; 162 M Zheng (13495_CR29) 2016; 177 HE Kissinger (13495_CR44) 1957; 29 J Zhang (13495_CR4) 2023; 15 K Cieślak (13495_CR12) 2021; 143 ACTV Duin (13495_CR18) 2001; 105 NM O’Boyle (13495_CR34) 2011; 3 WJ Li (13495_CR35) 2023; 461 AC Lua (13495_CR41) 2006; 91 LA Richards (13495_CR16) 2018; 42 G Sivalingam (13495_CR42) 2004; 84 RC Wei (13495_CR2) 2021; 28 PJ Flory (13495_CR22) 1970; 23 M Dontgen (13495_CR33) 2015; 11 S Nasser (13495_CR8) 2020; 49 Y Sha (13495_CR19) 2023; 211 XK Wang (13495_CR27) 2020; 26 WJ Li (13495_CR25) 2021; 46 H Zhang (13495_CR7) 2021; 44 Y Bayat (13495_CR3) 2020; 40 S Arvelos (13495_CR31) 2019; 141 HM Liu (13495_CR21) 2023; 148 Y Zhang (13495_CR37) 2023; 217 A Stukowski (13495_CR32) 2009; 18 Y Tang (13495_CR1) 2022; 148 G Li (13495_CR10) 2020; 172 |
| References_xml | – volume: 162 start-page: 1141 issue: 2–3 year: 2009 end-page: 1144 ident: CR9 article-title: Effect of nitrate content on thermal decomposition of nitrocellulose publication-title: J Hazard Mater – volume: 264 start-page: 116853 year: 2020 ident: CR48 article-title: Effects of nitrogen content on pyrolysis behavior of nitrocellulose publication-title: Fuel – volume: 143 start-page: 3459 issue: 5 year: 2021 end-page: 3470 ident: CR12 article-title: Effect of stabilizers and nitrogen content on thermal properties of nitrocellulose granules publication-title: J Therm Anal Calorim – volume: 46 start-page: 38854 issue: 78 year: 2021 end-page: 38870 ident: CR25 article-title: ReaxFF molecular dynamics simulations of -eicosane reaction mechanisms during pyrolysis and combustion publication-title: Int J Hydrogen Energy – volume: 115 start-page: 11016 issue: 40 year: 2011 end-page: 11022 ident: CR26 article-title: ReaxFF-lg: Correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials publication-title: J Phys Chem A – volume: 137 start-page: 48592 issue: 16 year: 2019 ident: CR40 article-title: High-temperature degradation of butadiene-based model elastomers by reactive molecular dynamics simulation publication-title: J Appl Polym Sci – volume: 3 start-page: 33 issue: 1 year: 2011 ident: CR34 article-title: Open babel: an open chemical toolbox publication-title: J Cheminf – volume: 461 start-page: 141906 year: 2023 ident: CR35 article-title: Thermal decomposition, flame propagation, and combustion reactions behaviours of stearic acid by experiments and molecular dynamic simulation publication-title: Chem Eng J – volume: 28 start-page: 9613 issue: 15 year: 2021 end-page: 9632 ident: CR2 article-title: Comparative analysis of stable decomposition and combustion kinetics of nitrated cellulose publication-title: Cellulose – volume: 11 start-page: 2517 issue: 6 year: 2015 end-page: 2524 ident: CR33 article-title: Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations publication-title: J Chem Theory Comput – volume: 4 start-page: 10 issue: 1 year: 2024 end-page: 20 ident: CR6 article-title: The research progress of the azidonitramine plasticizers: Synthesis, properties and applications publication-title: FirePhysChem – volume: 177 start-page: 130 year: 2016 end-page: 141 ident: CR29 article-title: Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics publication-title: Fuel – volume: 42 start-page: 17420 issue: 21 year: 2018 end-page: 17428 ident: CR16 article-title: A molecular dynamics study of plasticiser migration in nitrocellulose binders publication-title: New J Chem – volume: 148 start-page: 10885 issue: 20 year: 2023 end-page: 10896 ident: CR21 article-title: A combined ReaxFF simulation and TG-MS study on the thermal decomposition mechanism of 5,5′ -dinitramino-3,3′-bi[1,2,4-triazolate] carbohydrazide salt (CBNT) publication-title: J Therm Anal Calorim – volume: 28 start-page: 216 issue: 8 year: 2022 ident: CR28 article-title: Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant publication-title: J Mol Model – volume: 29 start-page: 1702 issue: 11 year: 1957 end-page: 1706 ident: CR44 article-title: Reaction kinetics in differential thermal analysis publication-title: Anal Chem – volume: 29 start-page: 5991 issue: 11 year: 2022 end-page: 6008 ident: CR11 article-title: Effects of nitric acid and sulfuric acid on the thermal behavior of nitrocellulose by slow heating experiments publication-title: Cellulose – year: 2011 ident: CR24 publication-title: Structure and properties of cellulose nitrate – volume: 38 start-page: 4023 issue: 3 year: 2021 end-page: 4032 ident: CR38 article-title: Insight into the calcium carboxylate release behavior during Zhundong coal pyrolysis and combustion publication-title: Proc Combust Inst – volume: 105 start-page: 9396 issue: 41 year: 2001 end-page: 9409 ident: CR18 article-title: ReaxFF: a reactive force field for hydrocarbons publication-title: J Phys Chem A – volume: 169 start-page: 105853 year: 2023 ident: CR46 article-title: Experimental insight into interaction mechanism of 1H-tetrazole and nitrocellulose by kinetics methods and TG-DSC-FTIR analysis publication-title: J Anal Appl Pyrolysis – volume: 26 start-page: 1 issue: 11 year: 2020 end-page: 9 ident: CR27 article-title: Reactive molecular dynamics simulation of thermal decomposition for nitromethane/ nano-aluminum composites publication-title: J Mol Model – volume: 211 start-page: 111929 year: 2023 ident: CR19 article-title: Reaction mechanism of hydrogen peroxide enhancing detonation performance in the host-guest structure of CL-20 by reactive molecular dynamics simulations publication-title: Vacuum – volume: 28 start-page: 4595 issue: 8 year: 2021 end-page: 4609 ident: CR47 article-title: An experimental study on the effects of ethanol content on the decomposition and burning risks of nitrocellulose publication-title: Cellulose – volume: 50 start-page: 202 issue: 2 year: 2019 end-page: 212 ident: CR15 article-title: New insights into the degradation mechanism of cellulose nitrate in cinematographic films by Raman microscopy publication-title: J Raman Spectrosc – volume: 107 start-page: 1267 issue: 7 year: 2012 end-page: 76 ident: CR13 article-title: CsomorováK, JanigováI, Lavédrine B. Degradation of aged nitrocellulose investigated by thermal analysis and chemiluminescence publication-title: J Therm Anal Calorim. – volume: 15 start-page: 303 issue: 362 year: 2019 end-page: 310 ident: CR17 article-title: Comparison of the structural and physical properties of nitrocellulose plasticized by N-butyl-N-(2-nitroxy-ethyl) nitramine and nitroglycerin: computational simulation and experimental studies publication-title: J Hazard Mater – volume: 102 start-page: 7338 issue: 38 year: 1998 end-page: 7364 ident: CR23 article-title: COMPASS: an ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds publication-title: J Phys Chem B – volume: 91 start-page: 144 issue: 1 year: 2006 end-page: 153 ident: CR41 article-title: Isothermal and non-isothermal pyrolysis kinetics of Kapton® polyimide publication-title: Polym Degrad Stab – volume: 15 start-page: 243 issue: 2 year: 2018 end-page: 257 ident: CR45 article-title: Synthesis and kinetic study of a PCL-GAP-PCL tri-block copolymer publication-title: Cent Eur J Energetic Mater – volume: 147 start-page: 658 issue: 1–2 year: 2005 end-page: 662 ident: CR49 article-title: Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods publication-title: J Atom Mol Phys – volume: 40 start-page: 153 issue: 2 year: 2020 end-page: 169 ident: CR3 article-title: Synthesis and characterization of novel energetic plasticizers based on poly glycidyl nitrate publication-title: J Energetic Mater – volume: 239 start-page: 122258 year: 2022 ident: CR39 article-title: A comprehensive understanding of the synergistic effect during co-pyrolysis of polyvinyl chloride (PVC) and coal publication-title: Energy – volume: 84 start-page: 173 issue: 1 year: 2004 end-page: 179 ident: CR42 article-title: Thermal degradation kinetics of vinyl polyperoxide copolymers publication-title: Polym Degrad Stab – volume: 217 start-page: 119115 year: 2023 ident: CR37 article-title: Reaction mechanism of stearic acid pyrolysis via reactive molecular dynamics simulation and TG-IR technology publication-title: Renew Sust Energy Rev – volume: 44 start-page: 589 issue: 5 year: 2021 end-page: 594 ident: CR7 article-title: Study on thermodynamic properties of several innovative azide plasticizers publication-title: Chin J Explos Propellants – volume: 15 start-page: 3656 issue: 18 year: 2023 ident: CR4 article-title: Preparation and properties of a novel high-toughness solid propellant adhesive system based on glycidyl azide polymer-energetic thermoplastic elastomer/nitrocellulose/butyl nitrate ethyl nitramine publication-title: Polymers – volume: 141 start-page: 104620 year: 2019 ident: CR31 article-title: ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone publication-title: J Anal Appl Pyrolysis – volume: 172 start-page: 109061 year: 2020 ident: CR10 article-title: Synthesis and crystal characterization of novel fulleropyrrolidines and their potential application as nitrocellulose-based propellants stabilizer publication-title: Polym Degrad Stab – volume: 1215 start-page: 113834 year: 2022 ident: CR20 article-title: ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive publication-title: Comput Theor Chem – volume: 272 start-page: 137 year: 2014 end-page: 147 ident: CR14 article-title: Photooxidation of cellulose nitrate: new insights into degradation mechanisms publication-title: J Hazard Mater – volume: 49 start-page: 12695 issue: 36 year: 2020 end-page: 12706 ident: CR8 article-title: Rational design, synthesis and evaluation of new azido-ester structures as green energetic plasticizers publication-title: Dalton Trans – volume: 57 start-page: 217 issue: 4 year: 1956 end-page: 221 ident: CR43 article-title: Variation of peak temperature with heating rate in differential thermal analysis publication-title: J Res Natl Bur Stand – volume: 23 start-page: 71 issue: 5 year: 1970 ident: CR22 article-title: Statistical mechanics of chain molecules publication-title: Phys Today – volume: 10 start-page: 691 issue: 7 year: 2018 end-page: 703 ident: CR36 article-title: Molecular dynamics simulations on the thermal decomposition of meta-aramid fibers publication-title: Polymers – volume: 40 start-page: 416 issue: 3 year: 2009 end-page: 27 ident: CR30 article-title: Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: molecular dynamics simulations using the ReaxFF reactive force field publication-title: Org Geochem – volume: 134 start-page: 953 year: 2018 end-page: 969 ident: CR5 article-title: Effect of plasticizer dibutyl phthalate on the thermal decomposition of nitrocellulose publication-title: J Therm Anal Calorim – volume: 18 start-page: 2154 issue: 1 year: 2009 end-page: 2162 ident: CR32 article-title: Visualization and analysis of atomistic simulation data with OVITO-the open visualization Tool publication-title: Modell Simul Mater Sci Eng – volume: 148 start-page: 5029 issue: 11 year: 2022 end-page: 5038 ident: CR1 article-title: Thermal stability assessment of nitrocellulose by using multiple calorimetric techniques and advanced thermokinetics publication-title: J Therm Anal Calorim – volume: 40 start-page: 153 issue: 2 year: 2020 ident: 13495_CR3 publication-title: J Energetic Mater doi: 10.1080/07370652.2020.1845874 – volume: 46 start-page: 38854 issue: 78 year: 2021 ident: 13495_CR25 publication-title: Int J Hydrogen Energy doi: 10.1016/j.ijhydene.2021.08.234 – volume: 177 start-page: 130 year: 2016 ident: 13495_CR29 publication-title: Fuel doi: 10.1016/j.fuel.2016.03.008 – volume: 134 start-page: 953 year: 2018 ident: 13495_CR5 publication-title: J Therm Anal Calorim doi: 10.1007/s10973-018-7521-3 – volume: 115 start-page: 11016 issue: 40 year: 2011 ident: 13495_CR26 publication-title: J Phys Chem A doi: 10.1021/jp201599t – volume: 169 start-page: 105853 year: 2023 ident: 13495_CR46 publication-title: J Anal Appl Pyrolysis doi: 10.1016/j.jaap.2022.105853 – volume: 107 start-page: 1267 issue: 7 year: 2012 ident: 13495_CR13 publication-title: J Therm Anal Calorim. doi: 10.1007/s10973-011-1746-8 – volume: 49 start-page: 12695 issue: 36 year: 2020 ident: 13495_CR8 publication-title: Dalton Trans doi: 10.1039/D0DT02250K – volume: 461 start-page: 141906 year: 2023 ident: 13495_CR35 publication-title: Chem Eng J doi: 10.1016/j.cej.2023.141906 – volume: 143 start-page: 3459 issue: 5 year: 2021 ident: 13495_CR12 publication-title: J Therm Anal Calorim doi: 10.1007/s10973-020-09304-8 – volume: 102 start-page: 7338 issue: 38 year: 1998 ident: 13495_CR23 publication-title: J Phys Chem B doi: 10.1021/jp980939v – volume: 172 start-page: 109061 year: 2020 ident: 13495_CR10 publication-title: Polym Degrad Stab doi: 10.1016/j.polymdegradstab.2019.109061 – volume: 15 start-page: 243 issue: 2 year: 2018 ident: 13495_CR45 publication-title: Cent Eur J Energetic Mater doi: 10.22211/cejem/92075 – volume: 162 start-page: 1141 issue: 2–3 year: 2009 ident: 13495_CR9 publication-title: J Hazard Mater doi: 10.1016/j.jhazmat.2008.05.161 – volume: 23 start-page: 71 issue: 5 year: 1970 ident: 13495_CR22 publication-title: Phys Today doi: 10.1063/1.3022125 – volume: 28 start-page: 216 issue: 8 year: 2022 ident: 13495_CR28 publication-title: J Mol Model doi: 10.1007/s00894-022-05203-x – volume: 44 start-page: 589 issue: 5 year: 2021 ident: 13495_CR7 publication-title: Chin J Explos Propellants – volume: 42 start-page: 17420 issue: 21 year: 2018 ident: 13495_CR16 publication-title: New J Chem doi: 10.1039/C8NJ03464H – volume: 26 start-page: 1 issue: 11 year: 2020 ident: 13495_CR27 publication-title: J Mol Model – volume: 10 start-page: 691 issue: 7 year: 2018 ident: 13495_CR36 publication-title: Polymers doi: 10.3390/polym10070691 – volume: 105 start-page: 9396 issue: 41 year: 2001 ident: 13495_CR18 publication-title: J Phys Chem A doi: 10.1021/jp004368u – volume: 29 start-page: 5991 issue: 11 year: 2022 ident: 13495_CR11 publication-title: Cellulose doi: 10.1007/s10570-022-04651-1 – volume: 84 start-page: 173 issue: 1 year: 2004 ident: 13495_CR42 publication-title: Polym Degrad Stab doi: 10.1016/j.polymdegradstab.2003.10.008 – volume: 4 start-page: 10 issue: 1 year: 2024 ident: 13495_CR6 publication-title: FirePhysChem doi: 10.1016/j.fpc.2023.05.004 – volume: 57 start-page: 217 issue: 4 year: 1956 ident: 13495_CR43 publication-title: J Res Natl Bur Stand doi: 10.6028/jres.057.026 – volume: 18 start-page: 2154 issue: 1 year: 2009 ident: 13495_CR32 publication-title: Modell Simul Mater Sci Eng – volume: 28 start-page: 9613 issue: 15 year: 2021 ident: 13495_CR2 publication-title: Cellulose doi: 10.1007/s10570-021-04162-5 – volume: 28 start-page: 4595 issue: 8 year: 2021 ident: 13495_CR47 publication-title: Cellulose doi: 10.1007/s10570-021-03837-3 – volume: 91 start-page: 144 issue: 1 year: 2006 ident: 13495_CR41 publication-title: Polym Degrad Stab doi: 10.1016/j.polymdegradstab.2005.04.021 – volume: 11 start-page: 2517 issue: 6 year: 2015 ident: 13495_CR33 publication-title: J Chem Theory Comput doi: 10.1021/acs.jctc.5b00201 – volume: 29 start-page: 1702 issue: 11 year: 1957 ident: 13495_CR44 publication-title: Anal Chem doi: 10.1021/ac60131a045 – volume: 217 start-page: 119115 year: 2023 ident: 13495_CR37 publication-title: Renew Sust Energy Rev doi: 10.1016/j.renene.2023.119115 – volume: 15 start-page: 3656 issue: 18 year: 2023 ident: 13495_CR4 publication-title: Polymers doi: 10.3390/polym15183656 – volume: 147 start-page: 658 issue: 1–2 year: 2005 ident: 13495_CR49 publication-title: J Atom Mol Phys – volume: 148 start-page: 5029 issue: 11 year: 2022 ident: 13495_CR1 publication-title: J Therm Anal Calorim doi: 10.1007/s10973-022-11754-1 – volume: 141 start-page: 104620 year: 2019 ident: 13495_CR31 publication-title: J Anal Appl Pyrolysis doi: 10.1016/j.jaap.2019.05.009 – volume: 3 start-page: 33 issue: 1 year: 2011 ident: 13495_CR34 publication-title: J Cheminf doi: 10.1186/1758-2946-3-33 – volume: 1215 start-page: 113834 year: 2022 ident: 13495_CR20 publication-title: Comput Theor Chem doi: 10.1016/j.comptc.2022.113834 – volume: 40 start-page: 416 issue: 3 year: 2009 ident: 13495_CR30 publication-title: Org Geochem doi: 10.1016/j.orggeochem.2008.08.012 – volume: 264 start-page: 116853 year: 2020 ident: 13495_CR48 publication-title: Fuel doi: 10.1016/j.fuel.2019.116853 – volume: 148 start-page: 10885 issue: 20 year: 2023 ident: 13495_CR21 publication-title: J Therm Anal Calorim doi: 10.1007/s10973-023-12432-6 – volume: 38 start-page: 4023 issue: 3 year: 2021 ident: 13495_CR38 publication-title: Proc Combust Inst doi: 10.1016/j.proci.2020.06.078 – volume: 272 start-page: 137 year: 2014 ident: 13495_CR14 publication-title: J Hazard Mater doi: 10.1016/j.jhazmat.2014.02.039 – volume: 239 start-page: 122258 year: 2022 ident: 13495_CR39 publication-title: Energy doi: 10.1016/j.energy.2021.122258 – volume: 137 start-page: 48592 issue: 16 year: 2019 ident: 13495_CR40 publication-title: J Appl Polym Sci doi: 10.1002/app.48592 – volume-title: Structure and properties of cellulose nitrate year: 2011 ident: 13495_CR24 – volume: 15 start-page: 303 issue: 362 year: 2019 ident: 13495_CR17 publication-title: J Hazard Mater – volume: 211 start-page: 111929 year: 2023 ident: 13495_CR19 publication-title: Vacuum doi: 10.1016/j.vacuum.2023.111929 – volume: 50 start-page: 202 issue: 2 year: 2019 ident: 13495_CR15 publication-title: J Raman Spectrosc doi: 10.1002/jrs.5464 |
| SSID | ssj0009901 |
| Score | 2.4200969 |
| Snippet | To get better insight into the effect of plasticizer 1,5-diazido-3-oxopentane (AZDEGDN) on the decomposition of nitrocellulose (NC) binders, thermogravimetric... |
| SourceID | proquest crossref springer |
| SourceType | Aggregation Database Index Database Publisher |
| StartPage | 11761 |
| SubjectTerms | Ammonia Analytical Chemistry Cellulose esters Cellulose nitrate Chemistry Chemistry and Materials Science Decomposition Decomposition reactions Distribution functions Energy distribution Inorganic Chemistry Measurement Science and Instrumentation Molecular chains Nitrogen dioxide Physical Chemistry Polymer Sciences Radial distribution Reaction mechanisms |
| Title | Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: insights from reactive molecular simulations |
| URI | https://link.springer.com/article/10.1007/s10973-024-13495-9 https://www.proquest.com/docview/3133395706 |
| Volume | 149 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV07T8MwELagHWBBPEWhVB7YIFJiOwlmS0sfArUTlQpLlDg2qtSmCLf_n7s0UQDBwJIMOTnS-XH3-e6-I-Q6ZZnwJV66hwBRhIJHwvzMMVKkXOhAhQVQHE-C0VQ8zvxZWRRmq2z3KiRZnNRfit1kiDFH4SClnu_IXdL0AbtjIteURTXVrnS3MAvWANKdl6Uyv4_x3RzVPuaPsGhhbQaH5KB0E2m0ndcjsqPzY7LXq7qznRA71lizO7dLujI0en3oDx8mNFEKzAhOav5GwbWjmcac8TIxCyVhB6PJWiw2i5XV93SeW4TnlmKdCQUPsjj_6LLqmkvtfFl2-LKnZDroP_dGTtlAwVEsdNeOSTmy1ysvlSxh3GSu0YEMEoBwRqSByAzISaV4pgVIcZgYpC_LPJaCl5L4_Iw08lWuzzEDigGaVX6ieSLuMplyo5QyLDCeBwObFrmp9Bi_b3ky4poRGbUeg9bjQuuxbJF2peq43DM25vADjBq6QYvcVuqvP_892sX_xC_JPitWAN6jtElj_bHRV-BZrNMOaUaDbneC7-HLU79TLKxPOH3JMw |
| linkProvider | Springer Nature |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV1LT8MwDI5gHMYF8RSDATlwg0ptkrYLt2kPBmw7bdLEpWrTBE3aOkS2_4_dtSogOHDppVYqOU78ubY_E3KbsFT4En-6hxCiCAWPmPmpY6RIuNCBCvNAcTQOBlPxPPNnRVOYLavdy5RkflN_aXaTIeYchYOUer4jd8kegIEW2vKUtSuqXeluwyywAaQ7L1plfl_juzuqMOaPtGjubfqH5KCAibS93dcjsqOzY1LvlNPZTogdaezZndslXRnafu32HrtjGisFbgQ3NXujAO1oqrFmvCjMQkk4weiyFovNYmX1A51nFsNzS7HPhAKCzO8_uiyn5lI7XxYTvuwpmfZ7k87AKQYoOIqF7toxCUf2euUlksWMm9Q1OpBBDCGcEUkgUgNyUimeagFSHDYG6ctSjyWAUmKfn5Fatsr0OVZAMYhmlR9rHotWKhNulFKGBcbzYGHTIHelHqP3LU9GVDEio9Yj0HqUaz2SDdIsVR0VZ8ZGHD6AWUM3aJD7Uv3V679Xu_if-A2pDyajYTR8Gr9ckn2WWwP-U2mS2vpjo68AZayT69yoPgE8_skW |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV1LT8MwDI5gSMAF8RSDATlwg2pdkraE27QH47GJA5MmLlWbB5q0dRPd_j9216oDwYFLL7VSyXFqO_b3mZDrmGnhSbx0DyBFEQoeEfO0Y6WIuTC-CrJEsT_we0PxNPJGayj-rNu9KEmuMA3I0pQs6nNt62vANxlg_VE4SK_nOXKTbAlEA4NFD1mzpN2V7irlAntA6vMcNvP7Gt9dUxlv_iiRZp6nu0_28pCRNld7fEA2THJIdlrFpLYjkvYN4nfH6ZTOLG2-tzsP7QGNlAKXghucfFAI86g22D-eN2mhJJxmdF-TyXIyS809HScppuopRcwJhWgy-xfSaTFBl6bjaT7tKz0mw27nrdVz8mEKjmKBu3BszJHJXjViySLGrXat8aUfQTpnRewLbUFOKsW1ESDFYZOQykw3WAwRS-TxE1JJZok5xW4oBpmt8iLDI3GnZcytUsoy3zYasLCtkptCj-F8xZkRluzIqPUQtB5mWg9lldQKVYf5-UlDDh_ACqLrV8ltof7y9d-rnf1P_Ipsv7a74cvj4Pmc7LLMGPB6pUYqi8-luYCAYxFfZjb1Beu1zUk |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Mechanism+of+AZDEGDN+accelerating+the+decomposition+of+nitrocellulose%3A+insights+from+reactive+molecular+simulations&rft.jtitle=Journal+of+thermal+analysis+and+calorimetry&rft.au=Zhang%2C+Ting&rft.au=Qin%2C+Weihua&rft.au=Meng%2C+Weifeng&rft.au=Guo%2C+Zhuiyue&rft.date=2024-11-01&rft.pub=Springer+International+Publishing&rft.issn=1388-6150&rft.eissn=1588-2926&rft.volume=149&rft.issue=21&rft.spage=11761&rft.epage=11775&rft_id=info:doi/10.1007%2Fs10973-024-13495-9&rft.externalDocID=10_1007_s10973_024_13495_9 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1388-6150&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1388-6150&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1388-6150&client=summon |