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 |
| |
Authors: | Prof. Dr. Thomas  M. Klapötke,Jörg Stierstorfer,Prof. Dr. H.  Donald Brooke  Jenkins,Rudi van  Eldik,Matthias Schmeisser |
| |
Affiliation: | 1. Department of Chemistry, Ludwig‐Maximilian University of Munich, 81377 Munich, Germany;2. Department of Chemistry, University of Warwick, Coventry, CV7 4AL, West Midlands, UK;3. Department Chemie und Pharmazie, Friedrich‐Alexander‐Universit?t Erlangen‐Nürnberg, 91058 Erlangen, Germany |
| |
Abstract: | This paper estimates some thermochemical (in kcal mol–1) and detonation parameters for the ionic liquid, [emim][ClO4] 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, UPOT([emim][ClO4]) ≈? 123 ± 16 kcal · mol–1; enthalpy of formation of the gaseous cation, ΔfH°([emim]+, g) = 144.2 kcal · mol–1 and anion, ΔfH°([ClO4]–, g) = –66.1 kcal · mol–1; the enthalpy of formation of the solid salt, ΔfH°([emim][ClO4],s) ≈? –55 ± 16 kcal · mol–1 and for the associated ionic liquid, ΔfHo([emim][ClO4],l) = –52 ± 16 kcal · mol–1 as well as the corresponding Gibbs energy terms: ΔfG°([emim][ClO4],s) ≈? +29 ± 16 kcal · mol–1 and ΔfGo([emim][ClO4],l) = +24 ± 16 kcal · mol–1 and the associated standard absolute entropies, of the solid [emim][ClO4], S°298([emim][ClO4],s) = 83 ± 4 cal · K–1 · mol–1. The following combustion and detonation parameters are assigned to [emim][ClO4] in its (ionic) liquid form: specific impulse (Isp) = 228 s (monopropellant), detonation velocity (VoD) = 5466 m · s–1, detonation pressure (pC–J) = 99 kbar, explosion temperature (Tex) = 2842 K. |
| |
Keywords: | Combustion parameters Detonation velocity Ionic liquids Monopropellants Volume‐based thermodynamics |
|
|