• Bulletin of the Korean Chemical Society
• /
• v.23 no.2
• /
• pp.245-252
• /
• 2002

The computationally simple quantum mechanical method (VSCF-DWB-IOS) has been applied to studying the Ar-$CO_2$ vibrational predissociation phenomenon. The new methodology utilizes the vibrational self-consistent field method to determine the vibrational structure of the van der Waals complex, the distorted-wave Born approximation for dissociating process, and the infinite-order sudden approximation for the continuum dissociating product of $CO_2$. The dissociation due to the coupling of the symmetric stretching vibrational motion of $CO_2$ with the motion of the Ar van der Waals mode has been extensively investigated. The lifetimes of transient excited vibrational states, linewidths of absorption peak, and the rotational state distributions of the product, $CO_2$ have been computed. It has been found that the lifetime of the Ar-$CO_2$ in excited vibrational state is very long compared with that of triatomic van der Waals complexes and the product $CO_2$ carries a major portion of dissociation energy as a rotational energy.

• Journal of the Korean Society of Combustion
• /
• v.3 no.1
• /
• pp.21-29
• /
• 1998

Mathematical modeling of combustion characteristics in HVOF thermal spray processes was carried out on the basis of equilibrium chemistry. The main objective of this work was the development of a computation code which allows to determine chemical composition of combustion products, adiabatic flame temperature, thermodynamic and transport properties. The free energy minimization method was employed with the descent Newton-Raphson technique for numerical solution of systems of nonlinear thermochemical equations. Adiabatic flame temperature was calculated by using a Newton#s iterative method incorporating the computation module of chemical composition. The performance of this code was verified by comparing computational results with data obtained by ChemKin code and in the literature. Comparisons between the calculated and measured flame temperatures showed a deviation less than 2%. It was observed that adiabatic flame temperature augments with increase in combustion pressure; the influence was significant in the region of low pressure but becomes weaker and weaker with increase in pressure. Relationships of adiabatic flame temperature, dissociation ratio and combustion pressure were also analyzed.

• Bulletin of the Korean Chemical Society
• /
• v.32 no.2
• /
• pp.659-663
• /
• 2011

The photodissociation dynamics of bromobenzene near 234 nm has been investigated using a two-dimensional photofragment ion-imaging technique coupled with a state-selective [2+1] resonance-enhanced multiphoton ionization (REMPI) scheme. The nascent Br atoms are produced by the primary C-Br bond dissociation, which leads to the formation of $C_6H_5$ ($\tilde{X}$) and Br($^2P_j$, j = 1/2, 3/2). The observed translational energy distributions have been fitted by a single Boltzmann function and two Gaussian functions. Trimodal translational energy distributions of Br($^2P_j$) have been assigned to the direct/indirect dissociation mechanisms originating from the initially excited $^3({\pi},{\pi}^*)$ state. The assignments have been confirmed by the recoil anisotropy and distribution width corresponding to the individual components.

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

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
• /
• v.17 no.11
• /
• pp.1246-1251
• /
• 2004

This paper is investigated about the effect of carrier gas type and the humidity for generating hydrogen gas. The vibration of the water surface is more powerful with increasing applied voltage. In this experimental reactor which is made of multi-needle and plate, the maximum acquired hydrogen production rate is about 3500 ppm. In the experimental result of generating hydrogen gas by non-thermal plasma reactor, the rate of generating hydrogen gas is different with what kind of carrier gas is. We used two types of carrier gas, such as $N_2$ and He. $N_2$ as carrier gas is more efficient to generate hydrogen gas than He because $N_2$ is reacted with $O_2$, which is made from water dissociation. In comparison with water droplet by humidifier and without water droplet by humidifier, the generation of hydrogen gas is decreased in case of water droplet by humidifier. That is the result that the energy for water dissociation is reduced on water surface because a part of plasma energy is absorbed at the small water molecular produced from humidifier.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 2004.07a
• /
• pp.215-219
• /
• 2004

This paper is investigated about the effect of carrier gas and humidity for generating hydrogen gas. In the experimental result of generating hydrogen gas by non-thermal plasma reactor, the rate of generating hydrogen gas is different with what kind of carrier gas is. We used two types of carrier gas, such as $N_2$ and He. $N_2$ as carrier gas is more efficient to generate hydrogen gas than He because $N_2$ is reacted with $O_2$, which is made from water dissociation. In comparison with no humidity and humidity 45[%], the generation of hydrogen gas is decreased with increasing the humidity. That is the result that the energy for water dissociation is reduced on water surface because a part of plasma energy is absorbed at the small particle produced from humidifier.

• Ocean and Polar Research
• /
• v.43 no.4
• /
• pp.295-306
• /
• 2021

A field scale productivity analysis is required for the development of gas hydrate in marine sedimentary layers to verify the field applicability of production techniques and to improve productivity. In this study, the productivity resulting from the application of depressurization using multi-wells for the development of gas hydrate in the Ulleung Basin, East Sea of Korea, was determined. A numerical analysis model reflecting the conditions of candidate sites for the Ulleung Basin was constructed, and the productivity and dissociation behavior were comparatively analyzed. The pressure propagation and gas hydrate dissociation region by the multi-wells were wider and the productivity was higher than that of a single well. Different depressurization effects according to the spacing of multi-wells affected productivity. The results provide basic data for productivity analysis when establishing a field test production plan for the Ulleung Basin.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.11
• /
• pp.3249-3252
• /
• 2013

We have explored the potential energy surface for the isomerization of the aniline (AN) radical cation to the 2-, 3-, and 4-methylpyridine (picoline, MP) radical cations using G3 model calculations. The isomerization may occur through the 1H-azepine (7-aza-cycloheptatriene) radical cation. A quantitative kinetic analysis has been performed using the Rice-Ramsperger-Kassel-Marcus theory, based on the potential energy surface. The result shows that isomerization between $AN^{+\bullet}$ and each $MP^{+\bullet}$ hardly occurs before their dissociations.

• 한국신재생에너지학회:학술대회논문집
• /
• 2005.06a
• /
• pp.630-633
• /
• 2005

Some gases can be formed into hydrate by physical combination with water under appropriate temperature and pressure condition. Besides them, it was found that the pore size of the sediments can affect the formation and dissociation of hydrate. In this study, formation temperatures of carbon dioxide and methane hydrate have been measured using isobaric method to investigate the effects of flow rates of gases on formation condition of hydrate in porous rock samples. The flow rates of gases were controlled using a mass flow controller. To minimize Memory effect, system temperature increased for the dissociation of gas hydrates and re-established the initial saturation. The results show that the formation temperature of hydrate decreases with increasing the injection flow rate of gas. This indicates that the velocity of gas in porous media may act as kinds of inhibitor for the formation of hydrate.

• 한국신재생에너지학회:학술대회논문집
• /
• 2009.06a
• /
• pp.687-690
• /
• 2009

본 연구에서는 가스 하이드레이트 형성과정에서 발생할 수 있는 유도지체시간을 줄이고 전체 가스 저장량과 반응 속도의 향상을 위하여 이류체 분사 방식을 이용하여 물분자의 액적을 최소화하는 실험을 통하여, 미세액적 분사에 따른 하이드레이트 형성 시간을 확인하였으며, 반응기 내부의 온도 변화를 확인하여 반응기 내부의 하이드레이트 형성 거동을 확인하고 이를 통하여 상용화를 위한 반응기 설계의 기초 자료로 활용하고자 하였다.