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Impact and Friction Sensitivity of Reactive Chemicals: From Reproducibility Study to Benchmark Data Set for Modeling Научная публикация

Журнал Industrial & Engineering Chemistry Research
ISSN: 0888-5885 , E-ISSN: 1520-5045
Вых. Данные Год: 2024, Том: 63, Номер: 15, Страницы: 6504-6511 Страниц : 8 DOI: 10.1021/acs.iecr.3c04394
Авторы Muravyev Nikita V. 1 , Meerov Dmitry B. 1 , Monogarov Konstantin A. 1 , Kosareva Ekaterina K. 1 , Melnikov Igor N. 1 , Pronkin Dmitry K. 1 , Fershtat Leonid L. 2 , Klenov Michael S. 2 , Kormanov Alexandr V. 2 , Dalinger Igor L. 2 , Kuchurov Ilya V. 2 , Fomenkov Igor V. 2 , Pivkina Alla N 1
Организации
1 Semenov Federal Research Center for Chemical Physics RAS, 4 Kosygina Str., Moscow 119991, Russia
2 Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Prospect, Moscow 119991, Russia

Реферат: Mechanical stress is an important trigger of reactions in chemicals. Historically, the standard testing protocols for impact and friction sensitivity have been developed mainly for energetic materials and explosives. As a result, the structure–mechanical safety data is available for common explosives and is constantly reported for newly synthesized energetic compounds. The present work is motivated by the widely held among practitioners idea of high variability of mechanical sensitivity data, the advancements of new heterocyclic and high-nitrogen chemistry, and clear need in benchmark reference data set for QSPR modeling. We started from literature analysis and have already noted that many chemical papers lack the details required to replicate their findings regarding mechanical sensitivity. Next, we prepared over 100 species that have been previously synthesized and whose sensitivity had been reported by other researchers. The scatter within the literature and present study’s results is illustrated and analyzed. Finally, we proposed a data set of 83 chemicals, which have the most reliable mechanical sensitivity data. This benchmark data set is recommended to be used for modeling of mechanical hazards of reactive chemicals. The logics of how this data set can be expanded in future is given; it might involve the collaborative efforts by different groups.
Библиографическая ссылка: Muravyev N.V. , Meerov D.B. , Monogarov K.A. , Kosareva E.K. , Melnikov I.N. , Pronkin D.K. , Fershtat L.L. , Klenov M.S. , Kormanov A.V. , Dalinger I.L. , Kuchurov I.V. , Fomenkov I.V. , Pivkina A.N.
Impact and Friction Sensitivity of Reactive Chemicals: From Reproducibility Study to Benchmark Data Set for Modeling
Industrial & Engineering Chemistry Research. 2024. V.63. N15. P.6504-6511. DOI: 10.1021/acs.iecr.3c04394 WOS Scopus OpenAlex
Идентификаторы БД:
Web of science: WOS:001197289700001
Scopus: 2-s2.0-85189540522
OpenAlex: W4393948005
Цитирование в БД:
БД Цитирований
OpenAlex 6
Scopus 3
Web of science 6
Альметрики: