BURNING OF A MIXTURE OF LIQUID KEROSENE AND COLD AIR IN A DETONATION CHAMBER 503 MM IN DIAMETER WITH CHAMBER GEOMETRY VARIATION

Investigations of detonative combustion of kerosene in air in flow-type combustors are of significant interest for science and applications. Detonative combustion of cold kerosene and diesel oil was earlier reached for the first time in a plane-radial combustor with a diameter dc1 = 204 mm. In annular cylindrical combustors, detonative combustion was obtained only if air was enriched with oxygen or if kerosene was enriched with hydrogen; another possible option was addition of isopropyl nitrate to kerosene.

Isopropyl Nitrate Structure and Vibrational Spectrum Analysis Using Quantum-Chemical Method

Calculation of molecular structure and related vibrational spectra of the isopropyl nitrate was carried out by means of density functional theory (DFT) by employing the Gaussian 03 mathematical package. The molecular geometries were fully optimized by using the Becke's three-parameter hybrid exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) and using the 6-31G(d) basis set. By scanning the dihedral angles around C-O and C-C bonds, two energetically most favorable conformers of isopropyl nitrate - TG, GT forms were found. Calculations of the frequencies and forms of normal oscillations of the obtained forms of isopropyl nitrate are performed. The spectral features of the conformational state of isopropyl nitrate and the spectral effects of the formation of intramolecular H...ONO2 hydrogen bonds have been revealed.

Theoretical and Experimental Study on Alkaline Hydrolysis of Isopropyl Nitrate

This paper studied the alkaline hydrolysis of isopropyl nitrate by calculating and comparing its four reaction pathways. The study employed ab initio MP2/6-311+g(d,p) to reflect the geometric structure and electronic structure of stagnation point in reaction pathways. The frequencies were calculated at the same level and the IR spectra of the main reactant and products were obtained. The method of CCSD(T)/6-311++g(3df,2p)//MP2/6-311+g(d,p) was used to calculate single-point energy. The Polarizable Continuum Model (PCM) was adopted to study the solvation effect of the reaction, so that the reaction potential energy surface in standard state and solvation state was obtained. Comparison showed that with high temperature the reaction is more inclined to produce isopropanol [(CH3)2CHOH] and nitrate ion (NO–3). Meanwhile, this paper also discussed the influence of pH value on the reaction, discovering that pH changes have no great influence on the reaction pathway sequence. At level CCSD(T)/6-311++g(3df,2p), the reaction rate constant was calculated with methods of TST, CVT, CVT/ZCT and CVT/SCT. Apart from theoretical research, the experiment of KOH hydrolysis of isopropyl nitrate was carried out, and the products were extracted by ether (C4H10O) for infrared spectroscopic analysis, of which the result was consistent with theoretical calculation.