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dc.contributor.authorJensen, Tomas Lundeen_GB
dc.contributor.authorMoxnes, John Fredriken_GB
dc.contributor.authorUnneberg, Eriken_GB
dc.contributor.authorChristensen, Dennisen_GB
dc.date.accessioned2020-08-24T14:09:59Z
dc.date.accessioned2020-09-02T11:01:51Z
dc.date.available2020-08-24T14:09:59Z
dc.date.available2020-09-02T11:01:51Z
dc.date.issued2020
dc.identifier.citationJensen, Moxnes, Unneberg, Christensen. Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics. Journal of Molecular Modeling. 2020;26(4)en_GB
dc.identifier.urihttp://hdl.handle.net/20.500.12242/2762
dc.descriptionJensen, Tomas Lunde; Moxnes, John Fredrik; Unneberg, Erik; Christensen, Dennis. Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics. Journal of Molecular Modeling 2020 ;Volum 26.(4) s. -en_GB
dc.description.abstractIn order to predict the impact sensitivity of high explosives, we designed and evaluated several models based on the trigger linkage hypothesis and the Arrhenius equation. To this effect, we calculated the heat of detonation, temperature of detonation and bond dissociation energy for 70 energetic molecules. The bond dissociation energy divided by the temperature of detonation proved to be a good predictor of the impact sensitivity of nitroaromatics, with a coefficient of determination (R2) of 0.81. A separate Bayesian analysis gave similar results, taking model complexity into account. For nitramines, there was no relationship between the impact sensitivity and the bond dissociation energy. None of the models studied gave good predictions for the impact sensitivity of liquid nitrate esters. For solid nitrate esters, the bond dissociation energy divided by the temperature of detonation showed promising results (R2 = 0.85), but since this regression was based on only a few data points, it was discredited when model complexity was accounted for by our Bayesian analysis. Since the temperature of detonation correlated with the impact sensitivity for nitroaromatics, nitramines and nitrate esters, we consider it to be one of the leading predictive factors of impact sensitivity for energetic materials.en_GB
dc.language.isoenen_GB
dc.subjectEksplosiveren_GB
dc.titleModels for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kineticsen_GB
dc.typeArticleen_GB
dc.date.updated2020-08-24T14:09:59Z
dc.identifier.cristinID1754413
dc.identifier.doi10.1007/s00894-019-4269-z
dc.relation.projectIDForsvarets forskningsinstitutt: P1531
dc.source.issn1610-2940
dc.source.issn0948-5023
dc.type.documentJournal article
dc.relation.journalJournal of Molecular Modeling


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