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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

PREDICTING AND EVALUATING PERFORMANCE OF ENERGETIC SALTS: MODELS AND THEORETICAL TOOLS

Volumen 8, Edición 1, 2009, pp. 19-30
DOI: 10.1615/IntJEnergeticMaterialsChemProp.v8.i1.20
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SINOPSIS

To calculate the performance of energetic salts by applying thermo-chemical codes, new theoretical tools are required to predict their densities and formation enthalpies. The density of salts is evaluated using new models based on volume additivity. First, an existing group additivity method for neutral compounds has been extended to ionic crystals. Then, a more general approach has been developed. The solid-phase formation enthalpy ΔfH° is evaluated using two distinct calculations for the contribution ΔfH°(g) of isolated species on one hand, and the lattice energy Elatt on the other hand:
ΔfH° = ΔfH°(g) − Elatt − 2RT (1)
A procedure previously developed for neutral molecules and based on density functional theory (DFT) yields surprisingly good estimates of ΔfH°(g) for simple isolated ions. Moreover, the lattice energy of organic ionic crystals proves to be approximately equal to the coulomb contribution Ecoul Taking advantage of this finding in the case of nitrate salts, a simple two-parameter equation may be used to correlate theoretical Ecoul values with SCC-DFTB Mulliken charges. Alternatively, the lattice energy may be derived from a systematic packing of salt crystals.

REFERENCIAS
  1. Ammon, H.L. and Mitchell, S., A New Atom Functional Group Volume Additivity Data Base for the Calculation of the Crystal Densities of C, H, O, N, and F Containing Compounds.

  2. Mathieu, D. and Simonetti, P., Evaluation of Solid-State Formation Enthalpies for Energetic Materials and Related Compounds.

  3. Beaucamp, S., Marchet, N., Mathieu, D., and Agafonov, V., Calculation of the Crystal Densities of Molecular Salts and Hydrates Using Additive Volumes for Charged Groups.

  4. Beaucamp, S., Mathieu, D., and Agafonov, V., Optimal Partitioning of Molecular Properties into Additive Contributions, The Case of Crystal Volumes.

  5. Beaucamp, S., Bernand-Mantel, A., Mathieu, D., and Agafonov V., Ab-Initio Solid-State Heats of Formation of Molecular Salts from Ion Packing and Crystal Modelling, Application to Ammonium Crystals.

  6. Beaucamp, S., Mathieu D., and Agafonov V., Parametrization of Semi-Empirical Models Against Ab-Initio Crystal Data, Evaluation of Lattice Energies of Nitrate Salts.

  7. Elstner, M., Prozag, D., Jungnickel, G., Haugk, M., Frauenheim, T., Suhai, S., and Seifert, G., Self-Consistent Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties.

  8. Beaucamp, S., Méthodes de calcul pour la détermination des densitiés et des enthapies de formation de sels énergétiques.

  9. Gavezzotti, A., Calculation of Intermolecular Interaction Energies by Direct Numerical Integration Electron Densities, Part I, Electrostatic and Polarization Energies in Molecular Crystals.

  10. Ammon, H.L., New Atom/Functional Group Volume Additivity Data Bases for the Calculation of the Crystal Densities of C, H, N, O, F, S, P, Cl, and Br Containing Compounds.

  11. Ammon, H.L., Updated Atom/Functional Group and Atom Code Volume Additivity Parameters for the Calculation of Crystal Densities of Single Molecules, Organic Salts, and Multi-Fragment Materials Containing H, C, B, N, O, F, S, P, Cl, Br, and I.

CITADO POR
  1. Mathieu Didier, Accurate or Fast Prediction of Solid-State Formation Enthalpies Using Standard Sublimation Enthalpies Derived From Geometrical Fragments, Industrial & Engineering Chemistry Research, 57, 41, 2018. Crossref

  2. Gao Haixiang, Shreeve Jean’ne M., Azole-Based Energetic Salts, Chemical Reviews, 111, 11, 2011. Crossref

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