• Journal of the korean Society of Automotive Engineers
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• v.15 no.1
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• pp.28-36
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• 1993

Present-day there are two of theories which have considerable scientific support to explain the knock phenomenon in S.I. engine, the detonation theory and the autoignition theory. But they still have some problems to explain effects of knock parameters, i.e.. compression ratio, spark timing, mixture quality, engine speed, ect, on knocking process in S.I. engine. Accordingly, it is essential to find out whish is more adequate theory of two and to develop the method of analyzing knock phenomenon, that is the aim of this paper. The Authors develop the method of predicting transient temperature and pressure at the end-gas zone during the combustion period and analyze knocking process by this method based on the knock theories. The caluculated values based on the autoignition theory show reasonablly correct relations between knock parameters and knock process but there is no evidence of knock occurred by detonation theory through the calculation according to the all parameters. The authors find out that the autoignition theory is more adequate than detonation theory to analyze knocking process in S.I. engine.

• Tunnel and Underground Space
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• v.10 no.2
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• pp.218-226
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• 2000

In order to determine the performance of an explosive, various parameters such as the detonation pressure, detonation velocity, heat generation, and fume generation of the explosive should be accurately described. In this study, the pressure increase, volume expansion, temperature increase, and detonation velocity of high explosives were tried to determined theoretically based on thermochemical theories. From this study, a Fortran program for calculating the explosion parameters, which can influence on the performance of explosives, was developed and applied to the high-explosives, ANFO and NG.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.42 no.7
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• pp.552-560
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• 2014

Pulse Detonation Engine(PDE) has been investigated as a next generation propulsion system with the advantages of the higher thermal efficiency by the compression effect and the wide operation ranges from zero speed at ground. In the present study, an efficient theoretical PDE performance prediction program was developed for realistic propellants based on the Endo's theory combining the Chapman-Jouguet detonation theory and expansion process of burnt gas in a constant area tube. The program was validated through the comparison with the experimental data obtained by a ballistic pendulum measurement. PDE performance analyses were carried out for various hydrocarbon fuels and oxidizer compositions by changing the mixture equivalence ratio and initial conditions. Theoretical PDE performance database could be established as a result of the analyses.

• Journal of the Korean Chemical Society
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• v.60 no.1
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• pp.9-15
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• 2016

The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.

• Journal of the Korean Society of Propulsion Engineers
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• v.20 no.5
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• pp.60-69
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• 2016

This paper presents a numerical investigation on kerosene-air mixture detonation and behaviors of thermal elasto-plstic thin metal tube under detonation loading based on multi-material analysis. The detonation loading is modeled by the kerosene-air mixture detonation which is compared with Chapman-Jouguet (C-J) condition and experimental cell size. To conform the elasto-plastic model, plastic and elastic behaviors are verified by Taylor impact and plate bending motion, respectively. The numerical results are compared with the theory on burst pressure of tube. The critical deformable thickness with the thermal softening considered is good agreement with the theoretical value.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1913-1918
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• 2012

The nitramine explosives with $-NH_2$ and -F groups were optimized to obtain their molecular geometries and electronic structures at DFT-B3LYP/6-31+G(d) level. The theoretical molecular density (${\rho}$), heat of formation (HOF), detonation velocity ($D$) and detonation pressure ($P$), estimated using Kamlet-Jacobs equations, showed that the detonation properties of these compounds were excellent. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were respectively related with the temperature. The simulation results reveal that 1,3,5,7-tetranitro-1,3,5,7-tetrazocan-2-amine (molecule B1) performs similarly to the famous explosive HMX, and 2-fluoro-1,3,5-trinitro-1,3,5-triazinane (molecule C1) and 2-fluoro-1,3,5,7-tetranitro-1,3,5,7-tetrazocane (molecule D1) outperform HMX. According to the quantitative standard of energetics and stability as an HEDC (high energy density compound), molecules C1 and D1 essentially satisfy this requirement. These results provide basic information for molecular design of novel high energetic density compounds.

• Journal of the Korean Chemical Society
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• v.66 no.3
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• pp.185-193
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• 2022

The theoretical investigation has been performed to predict thermodynamic stability, density, detonation velocity, and detonation pressure of energetic salts produced by pairing of nitrogen-rich anions (tetrazine, oxadiazole etc.) and cations (NH₃OH⁺, NH₂NH₃⁺, CH₉N₆⁺, C₂H₆N₅⁺). All possible geometries and the binding energy for the trigger bond of energetic salts have been optimized at the B3LYP/cc-pVDZ level of theory. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the G2MP2 level of theory. The predicted results reveal that the energetic salts including small sized NH₃OH⁺(1) and NH₂NH₃⁺(2) cations increase detonation property. And also the energetic salts including more amino group (-NH₂) such as CH₉N₆⁺(3) cation increase thermodynamic stability. These results provide basic information for the development the high energy density materials (HEDMs).

• Journal of the Korean Society of Combustion
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• v.7 no.1
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• pp.23-30
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• 2002

Instability of oblique detonation waves (ODW) at off-attaching condition was investigated through a series of numerical simulations. Two-dimensional wedge of finite length was considered in $H_2/O_2/N_2$ mixtures at superdetonative condition. Numerical simulation was carried out with a compressible fluid dynamics code and a detailed hydrogen-oxygen combustion mechanism. Present result reveals that there is a chemical kinetic limit of the ODW detachment, in addition to the theoretical limit predicted by Rankine-Hugoniot theory with equilibrium chemistry. Result also presents that ODW still attaches at a wedge as an oblique shock-induced flame showing periodically unstable motion, if the Rankine-Hugoniot limit of detachment is satisfied but the chemical kinetic limit is not. Mechanism of the periodic instability is considered as interactions of shock and reaction waves coupled with chemical kinetic effects. From the investigation of characteristic chemical time, condition of the periodic instability is identified as follows; at the detaching condition of the Rankine-Hugoniot theory, (1) flow residence time is smaller than the chemical characteristic time, behind the detached shock wave with heat addition, (2) flow residence time should be greater than the chemical characteristic time, behind an oblique shock wave without heat addition.

• Journal of Korean Tunnelling and Underground Space Association
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• v.5 no.4
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• pp.337-348
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• 2003

The propagation mechanism of a detonation pressure with fully coupled charge is clarified and the blasting pressure propagated in rock mass is derived from the application of shock wave theory. The blasting pressure was a function of detonation velocity, isentropic exponent, explosive density, Hugoniot parameters, and rock density. Probabilistic distribution is obtained by using explosion tests on emulsion and rock property tests on granite in Seoul and then the probabilistic distribution of the blasting pressure is derived from the above mentioned properties. The probabilistic distributions of explosive properties and rock properties show a normal distribution so that the blasting pressure propagated in rock can be also regarded as a normal distribution. Parametric analysis was performed to pinpoint the most influential parameter that affects the blasting pressure and it was found that the detonation velocity is the most sensitive parameter. Moreover, uncertainty analysis was performed to figure out the effect of each parameter uncertainty on the uncertainty of blasting pressure. Its result showed that uncertainty of natural rock properties constitutes the main portion of blasting pressure uncertainty rather than that of explosive properties. In other words, since rock property uncertainty is much larger than detonation velocity uncertainty the blasting pressure uncertainty is more influenced by the former than by the latter even though the detonation velocity is found to be the most influencing parameter on the blasting pressure.

• Bulletin of the Korean Chemical Society
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• v.35 no.4
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• pp.1043-1049
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• 2014

Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) theoretical level were performed for two novel explosives (compounds B and C) based on the guanidine-fused bicyclic skeleton $C_4N_6H_8$ (A). The heats of formation (HOFs) were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the compounds have high positive HOF values (B, 1064.68 $kJ{\cdot}mol^{-1}$; C, 724.02 $kJ{\cdot}mol^{-1}$), high detonation properties (${\rho}$, D and P values of 2.04 $g{\cdot}cm^{-3}$ and 2.21 $g{\cdot}cm^{-3}$, 9.98 $km{\cdot}s^{-1}$ and 10.99 $km{\cdot}s^{-1}$, 46.44 GPa and 59.91 Gpa, respectively) and meet the basic stability requirement. Additionally, feasible synthetic routes of the these high energy density compounds (HEDCs) were also proposed via retrosynthetic analysis.