Solubilities of explosives. Dimethylformamide as general solvent for explosives

Sitzmann, Michael E.; Foti, S.

doi:10.1021/je60064a032

Cited by 29 publications

(17 citation statements)

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“…The solution behavior of this explosive in DMSO (3,4) was originally thought to be well described by the lines a-b-c in the phase diagram shown in Figure 1. These results were at somewhat lower concentration than earlier experiments (1,2) also shown in the ®gure. In two separate incidents during testing in preparation for dismantlement, large``HMX'' crystals precipitated from 25% solutions (see Figure 2) where, according to Figure 1, HMX crystals should not form.…”

Section: Introductioncontrasting

confidence: 59%

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Partial Phase Behavior of HMX/DMSO Solutions

Hoffman

Swansiger

1999

Propellants Explos. Pyrotech

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Partielles Phasenverhalten von HMXaDMSO-Lo ÈsungenDas Phasendiagramm von HMXaDMSO und der Solvatkomplex HMX-(DMSO) 2 wurde untersucht mittels Sichtkontrolle, HPLC, DSC und optischer Mikroskopie. Die Sichtkontrolle zeigte, daû der solvatisierte Komplex einen inkongruenten Schmelzpunkt aufweist, d.h. der Schmelzpunkt des solvatisierten Kristalls erscheint innerhalb des Bereichs des Phasendiagramms, wo sich das HMX abscheidet. Wenn der solvatisierte Kristall aus der Lo Èsung entfernt und erhitzt wird, zerfa Èllt er in festes HMX und DMSO bei der peritektischen Temperatur ( $ 70 C). Unter Verwendung der HPLC wurde die A È nderung der Konzentration in der¯u Èssigen Phase als Funktion der Temperatur aufgezeichnet, um die Phasengrenze zwischen DMSO und Solvatkomplex basierend auf der Sichtkontrolle zu besta Ètigen. Mit einem Polarisationsmikroskop wurde die Abscheidung in den geimpften Lo Èsungen bei verschiedenen Konzentrationen ebenfalls untersucht, um diese Befunde zu besta Ètigen. Es ist mo Èglich, daû auch ein 1 : 1 Komplex existiert, aber es wurde keine Besta Ètigung fu Èr solch einen Komplex bei diesen Experimenten gefunden. Caracte Âristique de phase partielle de solutions HMXaDMSO Le diagramme de phase de HMXaDMSO et du complexe solvate Â HMX-(DMSO) 2 a e Âte Â e Âtudie Â par observation visuelle, HPLC, DSC et microscopie optique. L'observation visuelle a montre Â que le complexe solvate Â posse Âdait un point de fusion incongru, c. a Á. d. le point de fusion du cristal solvate Â apparaõ Ãt dans le domaine du diagramme de phase, la Á ou Á se produit la pre Âcipitation de HMX. Lorsque le cristal solvate Â est retire Â de la solution et chauffe Â, il se de Âcompose en HMX solide et DMSO a Á la tempe Ârature pe Âritectique ( % 70 C). L'utilisation de la HPLC a permis d'enregistrer la modi®cation de la concentration en phase liquide en fonction de la tempe Ârature pour con®rmer la limite de phase entre le DMSO et le complexe solvate Â observe Âe visuellement. A l'aide d'une microscopie a Á lumie Áre polarise Âe, on a e Âgalement e Âtudie Â la dissolution dans des solutions ensemence Âes pour diffe Ârentes concentrations a®n de con®rmer ces re Âsultats. Il est possible qu'il existe e Âgalement un complexe 1 : 1 mais ces expe Âriences n'ont pas permis de con®rmer l'existence d'un tel complexe. SummaryThe phase diagram of HMXaDMSO and the solvated complex HMXÁ(DMSO) 2 has been investigated by visual observation, high performance liquid chromatography (HPLC), differential scanning calorimetry (DSC), and optical microscopy. Visual observations showed the solved complex exhibited an incongruent melting point, i.e., the melting point of the solvated crystal occurs within the region of the phase diagram where HMX itself precipitates. If the solvated crystal is removed from solution and heated, it reverts to solid HMX and DMSO at the peritectic temperature ( $ 70 C). Using HPLC the change in concentration of the liquid phase was monitored as a function of temperature to con®rm the phase line of the DMSOasolvated complex bas...

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Section: Introductioncontrasting

confidence: 59%

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Partial Phase Behavior of HMX/DMSO Solutions

Hoffman

Swansiger

1999

Propellants Explos. Pyrotech

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“…The modified method of Sitzman and Foti [18] was used. A volume of 10, 20, or 50 ml of solvent was used.…”

Section: Solubility Determinationmentioning

confidence: 99%

cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole (BCHMX), its properties and initiation reactivity

Klasovitý

Zeman

Růžička

et al. 2009

Journal of Hazardous Materials

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“…The physical and chemical properties of explosives in soil and water are important concerns for both environmental contamination and in explosive detection. Contamination from military explosives such as TNT, RDX, and their byproducts are found on a number of military ranges, many of which are adjacent to fresh or saltwater environments [1][2][3][4][5][6][7][8][9]. There is increasing concern with the environmental fate and transport of contaminants from underwater munitions, particularly in shallow water.…”

Section: Introductionmentioning

confidence: 99%

Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO‐RS

Alnemrat

Hooper

2013

Propellants Explo Pyrotec

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The conductor‐like screening model for real solvents (COSMO‐RS) has previously been shown to give accurate aqueous solubilities for a range of organic compounds using only quantum chemical simulation data. Application of this method for solid organic explosives, however, faces two difficulties; it requires correction for the free energy of fusion (a generally unknown quantity for these compounds) and it shows considerable error for common explosive classes such as nitramines. Herein we introduce a correction factor for COSMO‐RS that is applicable to a wide range of explosives, and requires no data beyond a quantum chemistry calculation. This modification allows COSMO‐RS to be used as a predictive tool for new proposed explosives or for systems lacking experimental data. We use this method to predict the temperature‐dependent solubility of solid explosives in pure and saline water to an average accuracy of approximately 0.25 log units at ambient temperature. Setschenow (salting‐out) coefficients predicted by this method show considerable improvement over previous COSMO‐RS results, but are still slightly overestimated compared to the limited experimental data available. We apply this method to a range of military, homemade, and “green” explosives that lack experimental seawater solubility data, an important property for environmental fate and transport modeling.

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Solubilities of explosives. Dimethylformamide as general solvent for explosives

Cited by 29 publications

References 0 publications

Partial Phase Behavior of HMX/DMSO Solutions

Partial Phase Behavior of HMX/DMSO Solutions

cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole (BCHMX), its properties and initiation reactivity

Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO‐RS

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