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Calculation of Some Thermodynamic Properties and Detonation Parameters of 1‐Ethyl‐3‐Methyl‐H‐Imidazolium Perchlorate, [Emim][ClO 4 ], on the Basis of CBS‐4M and CHEETAH Computations Supplemented by VBT Estimates
Author(s) -
Klapötke Thomas M.,
Stierstorfer Jörg,
Brooke Jenkins H. Donald,
van Eldik Rudi,
Schmeisser Matthias
Publication year - 2011
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201100144
Subject(s) - ionic liquid , chemistry , detonation , standard enthalpy of formation , enthalpy , lattice energy , gibbs free energy , thermodynamics , crystallography , crystal structure , organic chemistry , physics , explosive material , catalysis
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 ]) ≈ 123 ± 16 kcal · mol –1 ; enthalpy of formation of the gaseous cation, Δ f H °([emim] + , g) = 144.2 kcal · mol –1 and anion, Δ f H °([ClO 4 ] – , g) = –66.1 kcal · mol –1 ; the enthalpy of formation of the solid salt, Δ f H °([emim][ClO 4 ],s) ≈ –55 ± 16 kcal · mol –1 and for the associated ionic liquid, Δ f H o ([emim][ClO 4 ],l) = –52 ± 16 kcal · mol –1 as well as the corresponding Gibbs energy terms: Δ f G °([emim][ClO 4 ],s) ≈ +29 ± 16 kcal · mol –1 and Δ f G o ([emim][ClO 4 ],l) = +24 ± 16 kcal · mol –1 and the associated standard absolute entropies, of the solid [emim][ClO 4 ], S ° 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.