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Thermal decomposition of RDX from reactive molecular dynamics 总被引:1,自引:0,他引:1
Strachan A Kober EM van Duin AC Oxgaard J Goddard WA 《The Journal of chemical physics》2005,122(5):54502
We use the recently developed reactive force field ReaxFF with molecular dynamics to study thermal induced chemistry in RDX [cyclic-[CH(2)N(NO(2))](3)] at various temperatures and densities. We find that the time evolution of the potential energy can be described reasonably well with a single exponential function from which we obtain an overall characteristic time of decomposition that increases with decreasing density and shows an Arrhenius temperature dependence. These characteristic timescales are in reasonable quantitative agreement with experimental measurements in a similar energetic material, HMX [cyclic-[CH(2)N(NO(2))](4)]. Our simulations show that the equilibrium population of CO and CO(2) (as well as their time evolution) depend strongly of density: at low density almost all carbon atoms form CO molecules; as the density increases larger aggregates of carbon appear leading to a C deficient gas phase and the appearance of CO(2) molecules. The equilibrium populations of N(2) and H(2)O are more insensitive with respect to density and form in the early stages of the decomposition process with similar timescales. 相似文献
3.
Alcoholysis of Tris (dimethylamino)arsine The reaction of tris(dimethylamino)arsine with alcoholes and thioles leads to the formation of esters of the general formula As(XR)3 (X = O and S). The reaction is a suitable preparative method for the synthesis of the esters As(XR)3 (X = O and S). By alcoholysis in steps results an equilibrium system containing the molecules AsX3, AsX2Y, AsXY2, and AsY3 (X = OR, Y = N(CH3)2). 相似文献
4.
3-Dimethylarsino-propylamine, (CH3)2As? (CH2)3? NH2, and Bis-[3-aminopropyl]-methylarsane, CH3As[(CH2)3? NH2]2 The reduction of the nitriles Me2As(CH2)2? CN (Me?CH3) and MeAs(CH2CH2? CN)2 results in the formation of the arsines Me2As(CH2)3? NH2 and MeAs[(CH2)3? NH2]2, respectively. The reactivity of these compounds, especially the formation of carbonyl complexes and heterocyclic compounds are described. 相似文献
5.
Jonathan V. Caspar B.Patrick Sullivan Edward M. Kober Thomas J. Meyer 《Chemical physics letters》1982,91(2):91-95
Values of non-radiative decay rate constants (knr) and emission energies (Ecm) have been obtained for Os(Phen3)2+ in a series of solvents and the results are consistent with the energy gap law. For hydroxylic solvents like water or methanol related studies suggest the existence of strong, specific contributions to the vibrational trapping energy of the solvent. 相似文献
6.
The1H-NMR-spectral data of 2-chloro-1.3.2-dioxarsolane are presented and discussed. The protons of the methylene groups form in concentrated solutions by rapide chlorine exchange anAAAA spin system. In dilute solutions the protons form anAABB spin system, which is changed to anAAAA system by addition of chlorine ions.The vicinal H–C–C–H-coupling constants indicate a twist-envelope conformation.
Mit 1 Abbildung 相似文献
Mit 1 Abbildung 相似文献
7.
The COSY-TOF Collaboration F. Hauenstein E. Borodina H. Clement E. Doroshkevich R. Dzhygadlo K. Ehrhardt W. Eyrich W. Gast A. Gillitzer D. Grzonka S. Jowzaee P. Klaja L. Kober K. Kilian M. Krapp M. Mertens P. Moskal J. Ritman E. Roderburg M. Röder W. Schroeder T. Sefzick J. Smyrski P. Wintz P. Wüstner 《The European Physical Journal A - Hadrons and Nuclei》2016,52(11):337
8.
Gabriela Ionita Petre Ionita Victor EM. Sahini Constantin Luca 《Journal of inclusion phenomena and macrocyclic chemistry》2001,39(3-4):269-271
The kinetics of oxidation of amino acids (Arg, His, Lys, Phe, Thr and Tyr), a dipeptide (Gly-His), and BSA (bovine serum albumin) by two persistent water soluble free radicals of the hydrazyl type has been studied.The rate decreases in the order Arg>Lys>Tyr>Thr>HisBSAPheGly-His with bothfree radicals. Addition to the reaction mixture of - and -cyclodextrin decreases the oxidation rate, probably due to amino acidencapsulation in the cyclodextrin cavity. -Cyclodextrin protects more efficiently against oxidation than -cyclodextrin. 相似文献
9.
E. R. E. Müller H. Phillips Chemikerausschuss des U. S. Stahlverbandes Haripada Bhattacharyya L. T. Bowser Fr. Ibbotson H. Brearley R. J. Wysor F. W. Hinrichsen Th. Dieckmann G. Misson R. Schröder D. Chouchak Ph. A. Kober und Grete Egerer 《Fresenius' Journal of Analytical Chemistry》1917,56(8):396-405
Ohne Zusammenfassung 相似文献
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