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Calculation of some thermodynamic properties and detonation parameters of 1-Ethyl-3-Methyl-H-Imidazolium Perchlorate, [Emim][ClO4], on the basis of CBS-4M and CHEETAH computations supplemented by VBT estimates
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Klapötke, Thomas M., Stierstorfer, Jörg, Jenkins, H. Donald Brooke, van Eldik, Ruth and Schmeisser, Matthias (2011) Calculation of some thermodynamic properties and detonation parameters of 1-Ethyl-3-Methyl-H-Imidazolium Perchlorate, [Emim][ClO4], on the basis of CBS-4M and CHEETAH computations supplemented by VBT estimates. Zeitschrift für anorganische und allgemeine Chemie, Vol.637 (No.10). pp. 1308-1313. doi:10.1002/zaac.201100144 ISSN 00442313.
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Official URL: http://dx.doi.org/10.1002/zaac.201100144
Abstract
This paper estimates some thermochemical (in kcal mol(-1)) and detonation parameters for the ionic liquid, [emim][ClO(4)] and its associated solid in view of its investigation as an energetic material. The thermochemical values estimated, employing CBS-4M computational methodology and volume-based thermodynamics (VBT) include: lattice energy, U(POT)([emim][ClO(4)]) approximate to 123 +/- 16 kcal.mol(-1); enthalpy of formation of the gaseous cation, Delta(f)H degrees([emim](+), g) = 144.2 kcal.mol(-1) and anion, Delta(f)H degrees([ClO(4)](-), g) = -66.1 kcal.mol(-1); the enthalpy of formation of the solid salt, Delta(f)H degrees([emim][ClO(4)],s) approximate to -55 +/- 16 kcal.mol(-1) and for the associated ionic liquid, Delta(f)H degrees([emim][ClO(4)],1)= -52 +/- 16 kcal.mol(-1) as well as the corresponding Gibbs energy terms: Delta(f)G degrees([emim][ClO(4)],s) approximate to +29 +/- 16 kcal.mol(-1) and A(f)G degrees([emim][ClO(4)],l) = +24 +/- 16 kcal-mol(-1) and the associated standard absolute entropies, of the solid [emim][ClO(4)], S degrees(298)([emim][ClO(4)],s) = 83 +/- 4 cal.K(-1).mol(-1). The following combustion and detonation parameters are assigned to [emim][ClO(4)] in its (ionic) liquid form: specific impulse (I(sp)) = 228 s (monopropellant), detonation velocity (V(oD)) = 5466 m.s(-1), detonation pressure (p(C-J)) = 99 kbar, explosion temperature (T(ex)) = 2842 K.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Library of Congress Subject Headings (LCSH): | Ionic solutions, Thermochemistry, Thermodynamics -- Simulation methods, Detonation waves -- Simultation methods, Combustion -- Simulation methods, Propellants | ||||
Journal or Publication Title: | Zeitschrift für anorganische und allgemeine Chemie | ||||
Publisher: | Wiley - V C H Verlag GmbH & Co. KGaA | ||||
ISSN: | 00442313 | ||||
Official Date: | 2011 | ||||
Dates: |
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Volume: | Vol.637 | ||||
Number: | No.10 | ||||
Page Range: | pp. 1308-1313 | ||||
DOI: | 10.1002/zaac.201100144 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Funder: | Universität München (LMU) , U.S. Army Research Laboratory (ARL) , Army Armament Research, Development, and Engineering Center (U.S.) (ARDEC), Strategic Environmental Research and Development Program (U.S.) (SERDP) , United States. Office of Naval Research (ONR) | ||||
Grant number: | W911NF-09-2-0018 (ARL), W911NF-09-1-0120 (ARDEC), W011NF-09-1-0056 (ARDEC), 10 WPSEED01-002 / WP-1765 (SERDP) |
Data sourced from Thomson Reuters' Web of Knowledge
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