• 대한화학회지
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• 제44권6호
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• pp.501-506
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• 2000

탄화수소의 생성엔탈피를 예측하는 이전의 선형방정식들을 일반화하였다. QSPR 분석에서 사용된 분자를 표현하는 기본적인 인자는 원자와 화학결합이다. 이러한 선택은 이 방법을 매우 간단하게 하며 비용을 줄일 수 있게 한다. 19개의 알켄에 대한 예측치는 실험오차 정도의 편차를 준다. 이 방법의 몇몇 가능한 확장에 대해 지적하였다.

• Bulletin of the Korean Chemical Society
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• 제35권4호
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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.

• Bulletin of the Korean Chemical Society
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• 제23권12호
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• pp.1765-1768
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• 2002

The isotherms of CO adsorption on the Cu/ZnO sample treated with with hydrogen and methanol are investigated. The heats of adsorption of CO on the Cu/ZnO treated with hydrogen at 723K for 3 h are in the range from 25.7 kJ/mol at $\theta=0.8$ to 59.8 at $\theta=0.1$, while those on the Cu/ZnO sample treated with methanol at 523 K for 3 h are in the range 30.3 kJ/mol at $\theta=0.8$ to 99.8kJ/mol at $\theta=0.1.$ The Cu/ZnO samples treated with hydrogen do. The heats of adsorption at q=0.1 increase with the methanol treatment time within 30 min and leveled off afterwards.

• 한국연소학회:학술대회논문집
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• 한국연소학회 2004년도 제28회 KOSCO SYMPOSIUM 논문집
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• pp.112-117
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• 2004

The effects of laser heating on soot formation and oxidation of propylene diffusion flames have been studied experimentally under nearly sooting conditions. The non-sooting flame can be converted to a sooting flame when the laser light heats up a flame at 7 mm height, while a sooting flame can be changed to a non-sooting flame when a flame is heated with laser light at flame height of 13 mm. The selective heating at the soot formation and/or oxidation region determines the sooting behavior of a diffusion flame. The increased soot/flame temperatures are most likely to be responsible for both the decreased and increased soot formation/oxidation.

• Bulletin of the Korean Chemical Society
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• 제33권2호
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• pp.564-570
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• 2012

s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different $-NO_2$, $-NH_2$ and $-N_3$ substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of $-NO_2$ group improves the density as compared to $-N_3$, and $-NH_2$ groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.

• Journal of Astronomy and Space Sciences
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• 제19권3호
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• pp.181-186
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• 2002

We study a role of the proto-accretion disk during the formation of the planetary system, which is motivated with recent X-ray observations. There is an observational correlation of the mass of extrasolar planets with their orbital period, which also shows the minimum orbital period. This is insufficiently accounted for by the selection effect alone. Besides, most of planetary formation theories predict the lower limit of semimajor axes of the planetary orbits around 0.01 AU. While the migration theory involving the accretion disk is the most favorable theory, it causes too fast migration and requires the braking mechanism to halt the planet~0.01 AU. The induced gap in the accretion disk due to the planet and/or the truncated disk are desperately required to stop the planet. We explore the planetary evaporation in the accretion disk as another possible scenario to explain the observational lack of massive close-in planets. We calculate the location where the planet is evaporated when the mass and the radius of the planet are given, and find that the evaporation location is approximately proportional to the mass of the planet as ${m_p}^{-1.3}$ and the radius of the planet as ${r_p}^{1.3}$. Therefore, we conclude that even the standard cool accretion disk becomes marginally hot to make the small planet evaporate at~0.01 AU. We discuss other auxiliary mechanisms which may provide the accretion disk with extra heats other than the viscous friction, which may consequently make a larger planet evaporate.

• Macromolecular Research
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• 제11권5호
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• pp.387-392
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• 2003

The ablation effects of Ar-plasma treatment and alkali-decomposition behavior in NaOH solution of polyethylene terephthalate (PET) film were investigated. The modifications were evaluated by analysis of atomic force microscopy topographical changes, and by the measurement of decomposition yield in conjunction with heats of formation and electron densities of acyl carbon calculated by Parameterization Method 3 method. It has shown that the alkali-decomposition is hampered by plasma treatment and its decomposition yield is closely related with plasma treatment conditions such as exposure time to plasma. Plasma-treated PET films exhibited lower decomposition yield, compared to that of virgin PET. Increasing plasma exposure time contributes positively to decrease the decomposition yield. It has also shown that the topography of PET surface was affected by the base-promoted hydrolysis as well as Ar-plasma treatments. These behaviors are attributed to the decreased nucleophilicity of acyl carbon damaged by the ablation of Ar-plasma.

• 대한화학회지
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• 제29권4호
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• pp.356-364
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• 1985

이소부틸렌 2가 음이온 및 디리티오이소보틸렌 이성질체들에 대하여 STO-3G최적화 계산을 수행하여 이들 화학종의 기하구조, 에너지, Mulliken 점유도등을 고찰하였다. 이들 화학종의 생성과 관련되는 몇 가지 isodesmic반응의 반응에너지 및 그로부터 추정된 상대적 생성에너지로부터 Y-형 2가 음이온에 대한 "Y-방향족성"의 기여와 이들 2가 음이온 유사체를 거치는 알킬화 반응을 좌우하는 구조적 요인을 고찰하였다.

• Bulletin of the Korean Chemical Society
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• 제7권4호
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• pp.279-282
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• 1986

The MNDO calculations were performed in order to investigate the gas-phase reaction mechanism of 2-propene-1-al oxide, as a model compound of dypnone oxide(1,3-diphenyl-2-butene-1-one oxide) with the chloride ion. Optimized geometries and heats of formation for two probable concerted pathways, CHO and H migration, were determined and their activation energies were obtained. MO results show that although the formyl migration is thermodynamically more favorable than the hydride migration, the latter kinetically predominates over the formyl migration, which is contrary to the established migrating preferences. It is concluded that the hydride migratory propensity is catalyzed by the chloride ion by reducing the capability of the carbonyl ${\pi}$ bond to participate in the migration.

• 한국표면공학회지
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• 제12권2호
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• pp.75-83
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• 1979

The Rates of formation and heats of activation for the intermatallic Compound Layers between Cold rolled sheet and molten aluminium &ath (adding small amounts of silicon) has been determined by Continous aluminizing method in the temperature range of 680$^{\circ}$ to 760$^{\circ}C$ and with immerssion time. The structure of the intermetallic Compound Layers was the shape of "Tongues" in pure Al-Bath and Al-Bath Containing 1% Si, But in Al-5% Si Bath was "Band" the Composition of the intermetallic Compound Layers were checked by microhardness measurements and X-Ray probe micro analyzer. FeAl intermetallic Compound layer was found to be uniform in pure Al-Bath and Al-5% Si Bath, But Fe Al intermetallic Compound Layer was shown in Al-1% Si Bath. The growth Rates of the intermetallic Compound Layers was most rapidly increased at Temperatures from 720$^{\circ}$ to 760$^{\circ}C$, at the immorsion time above 60 Second in pure Al-Bath, But in Al-1% Si Bath was solwly increased for the same conditions, and then in Al-5% Si Bath was hardly effected by these experimental condition. Heasts of activation of 29, 46 Kcal per mole which calculuted from Layer growth experiments were found in pure Al-Bath, Al-1% Si Bath respectively.