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International Journal of Energetic Materials and Chemical Propulsion

Publicado 6 números por año

ISSN Imprimir: 2150-766X

ISSN En Línea: 2150-7678

The Impact Factor measures the average number of citations received in a particular year by papers published in the journal during the two preceding years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) IF: 0.7 To calculate the five year Impact Factor, citations are counted in 2017 to the previous five years and divided by the source items published in the previous five years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) 5-Year IF: 0.7 The Immediacy Index is the average number of times an article is cited in the year it is published. The journal Immediacy Index indicates how quickly articles in a journal are cited. Immediacy Index: 0.1 The Eigenfactor score, developed by Jevin West and Carl Bergstrom at the University of Washington, is a rating of the total importance of a scientific journal. Journals are rated according to the number of incoming citations, with citations from highly ranked journals weighted to make a larger contribution to the eigenfactor than those from poorly ranked journals. Eigenfactor: 0.00016 The Journal Citation Indicator (JCI) is a single measurement of the field-normalized citation impact of journals in the Web of Science Core Collection across disciplines. The key words here are that the metric is normalized and cross-disciplinary. JCI: 0.18 SJR: 0.313 SNIP: 0.6 CiteScore™:: 1.6 H-Index: 16

Indexed in

FIRST-PRINCIPLES STUDY OF WATER EFFECT ON THE SUBLIMATION OF AMMONIUM PERCHLORATE

Volumen 9, Edición 6, 2010, pp. 493-504
DOI: 10.1615/IntJEnergeticMaterialsChemProp.2011001395
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SINOPSIS

The kinetics and mechanism for the sublimation/decomposition of ammonium perchlorate (AP) with and without water present on the decomposing surface have been investigated by first-principles calculations, using a generalized gradient approximation with the plane-wave density functional theory. Calculated results show that H2O can enhance the sublimation of AP; the sublimation energies with (H2O)n (n = 0, 1, 2, 3) from the surface were predicted to be 28.1, 21.4, 18.6, and 14.2 kcal/mol, respectively. Notably, H2O was found not to affect the proton transfer between the NH4+/ClO4 ion pair, but was found to significantly enhance the sublimation of AP by co-desorbing with the ion pair. The rate constants for the dominant sublimation processes, the desorption of the molecular complex, H3N···HOClO3, and the co-desorption of H2O with AP, (H2O)n···NH4ClO4 (n = 1, 2), predicted by canonical variational transition state theory can be presented by kdes = 6.53 × 1012 exp (−28.8 kcal/mol/RT) (n = 0) s−1, 1.69 × 1010 exp (−20.3 kcal/mol/RT) (n = 1) s−1, and 1.08 × 1011 exp (−17.7 kcal/mol/RT) (n = 2) s−1, respectively, with a significant enhancement by the H2O molecules. Interestingly, the structures of AP in the water complexes are more ionic than those without H2O in the gas phase. In addition, the energy changes for proton transfer on the surface have been compared with those in solution. The calculated proton transfer energies on the crystalline AP surface with (H2O)n (n = 0, 1, 2), 31.1, 29.7, and 32.5 kcal/mol, were found to be close to the corresponding values of 30.8, 30.5, and 30.4 kcal/mol calculated by the (H2O)n−NH4ClO4 complexes in solution using the polarizable continuum model. These calculated proton transfer energies on the surface and in solution are close to the experimental values inside AP solid, 26−31 kcal/mol.

CITADO POR
  1. Zhu R. S., Chen Hui-Lung, Lin M. C., Mechanism and Kinetics for Ammonium Dinitramide (ADN) Sublimation: A First-Principles Study, The Journal of Physical Chemistry A, 116, 44, 2012. Crossref

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