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国际能源材料和化学驱动期刊

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ISSN 打印: 2150-766X

ISSN 在线: 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

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A COMPUTATIONAL STUDY ON THE DECOMPOSITION OF NH4ClO4 (AP) AND ITS AGGREGATES WITH nH2O (n = 1, 2): COMPARISON OF THE GAS-PHASE AND CONDENSED-PHASE RESULTS

卷 8, 册 1, 2009, pp. 57-70
DOI: 10.1615/IntJEnergeticMaterialsChemProp.v8.i1.50
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摘要

The structures and energies of ammonium perchlorate (AP), chemically known as NH4ClO4, and different aggregates formed by AP with one and two water molecules in both gaseous and condensed phases have been investigated at the B3LYP/6-311+G(3df,2p) level. The results show that for the gaseous dissociation processes, the main dissociation channel is NH4ClO4-nH2O → NH3 + nH2O-HClO4 (n = 0, 1, 2) with dissociation energies of 14.7, 18.8, and 19.6 kcal/mol, respectively. The formation of nH2O-ClO4 (n = 0, 1, 2) + NH4+ ion pairs is not favored energetically with 110.5, 114.4, and 116.9 kcal/mol dissociation energies. In solution, the dissociation energies predicted with the polarizable continuum model (PCM) become 30.8, 30.4, and 30.6 kcal/mol for the former process and 3.0, 5.5, and 7.2 kcal/mol for the latter case, respectively. These values show that in solution, AP and its aggregates mainly dissociate to ion pairs, reflecting the important effect of solvation. The calculated solvation free energies for NH3, NH4+ and ClO4 are -4.3, -80.1 and -56.3 kcal/mol, respectively, which are in good agreement with the available experimental values. The predicted solvation free energy with PCM for the isolated AP, -30.0 kcal/mol is consistent with the average values determined from the aggregates of AP with one H2O (-30.2 kcal/mol) and 2H2O (-30.0 kcal/mol), respectively. These values clearly indicate that the effect of hydrogen bonding between the solvent (H2O) and the solvate (NH4ClO4) on the solvation energies appears to be fully incorporated in the PCM method.

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