• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

• 한국응용과학기술학회지
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• 제18권2호
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• pp.153-159
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• 2001

Due to its low density, good mechanical properties and chemical inertness, glassy carbon(GC) has been studied for appications in several fields. A raw thermosetting resin of furanic resin was polymerized with a curing agent of p-toluenesulfonic acid monohydrate. The maximum yield of GC was obtained at the curing agent content of 1.0 wt% in furanic resin. In order to make thick GC, the affect of graphite filler addition to the furanic resin was investigated. The density and electrical resitivity of GC after graphitization were 1.45 $g/cm^{3}$ and 47 ${\times}10^{-4}$ ${\Omega}$ ${\cdot}$ cm respectively and the amorphous structure of GC was confirmed by XRD profiles with very broad peaks comparable to those of graphite at $206^{\circ}$ and $45^{\circ}$.

• 폴리머
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• 제35권5호
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• pp.385-389
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• 2011

러빙공정에서는 러빙 시 공정변수와 배향막의 특성 그리고 러빙포의 물성이 중요한 변수로 작용한다. 이러한 변수들은 러빙밀도(rubbing density)와 러빙력(rubbing force)에 의해서 결정되는 러빙된 정도(크기)를 통하여 배향막의 배향성에 영향을 미치게 된다. 본 연구에서는 러빙 변수 중 러빙포의 물성이 러빙밀도(길이)와 러빙력에 미치는 영향에 대하여 알아보기 위하여 다른 물성(파일 밀도, 강직도)을 가지는 러빙포를 이용하여 러빙효과(정도)를 분석하였다. 러빙포의 파일 밀도가 커지고 강직도가 강할수록 러빙된 배향막의 이방성과 표면조도가 커졌으나 러빙효과의 형태는 서로 달랐다. 러빙포의 파일밀도는 러빙에 관여하는 파일의 수와 밀접한 관련이 되어 있어 러빙하는 밀도(길이) 영향을 미치지만 강직도는 러빙밀도(길이)보다는 러빙력과 보다 밀접하게 관련성이 있었다.

• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1403-1408
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• 2014

The cycloaddition reactions of the N-heterocyclic carbene boryl azide with methyl acrylate, butenone, and hexafluoropropene have been investigated theoretically. Solvent effects on these reactions have been explored by calculation that included a polarizable continuum model (PCM) for the solvent (C6H6). The title reaction could produce 4- and 5-substituted 1,2,3-triazolines, respectively. The reaction systems have the higher chemical reactivity with the low barriers and could be favored. Yet the smaller differences have been found to occur in energetics, and the cycloaddition reactions occur for s-trans conformations over s-cis conformations. The calculations indicated that the cycloaddition reaction of the alkenes have certain regioselectivity.

• 대한화학회지
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• 제63권5호
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• pp.352-359
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• 2019

The most important parameter of organic molecules for energy harvesting application focuses mainly on their band gap (HOMO-LUMO). In this report, we synthesized differently substituted 1,3,5-triazine based organic molecule which on future processing can be used in organic electronics like solar cells and OLED's. The energy gap of the synthesized novel analogue was calculated using cyclic voltammetry, UV-Visible spectroscopy and compared with density functional theory (DFT) studies.

• Korean Chemical Engineering Research
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• 제56권2호
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• pp.151-155
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• 2018

고분자전해질 연료전지(PEMFC)의 고분자막 열화정도는 주로 수소투과전류밀도로 평가한다. 수소투과전류밀도는 선형주사전압전류측정법(Linear Sweep Voltammetry, LSV)으로 측정하는데 DOE프로토콜과 NEDO프로토콜이 분석방법에 차이가 있다. 본 연구에서는 PEMFC 구동 및 가속 열화 시험 과정에서 두 프로토콜을 적용해 수소투과 전류밀도를 비교하였다. DOE 방법에 의한 LSV 방법에서는 주사속도(scan rate) 변화가 수소투과 전류밀도에 영향을 주지만 NEDO 방법에서는 주사속도가 수소투과전류밀도에 영향을 주지 않았다. 고분자막 가습/건조 15,000사이클 평가과정에서 DOE 방법은 막의 열화를 민감하게 측정하였으나 NEDO방법은 DOE방법에 비해 막의 열화가 덜 민감하게 나타났다.

• 한국정밀공학회:학술대회논문집
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• 한국정밀공학회 2001년도 춘계학술대회 논문집
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• pp.1121-1124
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• 2001

In this study, we verify th effects of pattern density on interlayer dielectric chemical mechanical polishing process based on the analysis of Preston's equation and confirm this analysis by several experiments. Appropriate modeling equation, transformed form Preston's equations used in glass polishing, will be suggested and described the effects of this modeling during pattern wafer ILD CMP. Results indicate that the modeling is well agreed to middle density structure of the die in pattern wafer, but has some error in low and high density structure of the die. Actually, the die used in Fab, was designed to have a appropriate density, therefore this modeling will be suitable for estimating the results of ILD CMP.

• Bulletin of the Korean Chemical Society
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• 제32권1호
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• pp.83-88
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• 2011

The bone density fractionation method is a potential palaeodietary tool in tracing lifetime dietary changes as well as separating diagenetically altered fractions. This paper presents a workable bone density fractionation method that uses a devised mathematical model and the particle size distribution. Different grinding methods, i.e., a Spex $LN_2$ mill, a Disc mill and a Micronising mill, were used to reduce archaeological bone particles to an appropriate size range, which was then analyzed by a Laser particle sizer. It was found that density profiles are in good agreement with the diagenetic parameters, and with their stable isotope results.

• Bulletin of the Korean Chemical Society
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• 제32권10호
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• pp.3618-3623
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• 2011

This paper presents a stable isotope chemistry of bone collagen and carbonate. Bone carbonate has the potential to provide additional isotopic information. However, it remains controversial as to whether archaeological bone carbonate retains its original biogenic signature. I used a novel application of bone density fractionation and checked the integrity of ${\delta}^{13}C_{apa}$ values using radiocarbon dating. Diagenesis in archaeological bone carbonate still remains to be resolved in extracting biogenic information. The combined use of bone density fractionation and differential dissolution method shows a large shift in the ${\delta}^{13}C_{apa}$ values. Although ${\delta}^{13}C_{apa}$ values are improved in lighter density fractions, a large percentage of contamination in bone carbonate was reported via $^{14}C$ dating compared to that noted with bone collagen.

• Bulletin of the Korean Chemical Society
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• 제22권8호
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• pp.827-832
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• 2001

The excitation temperature and electron number density have been measured for end-on-view ICP discharge. In this work, end-on-view ICP-AES equipped with the newly developed “optical plasma interface (OPI)” was used to eliminate or remove the neg ative effects caused by end-on-plasma source. The axial excitation temperature was measured using analyte (Fe I) emission line data obtained with end-on-view ICP-AES. The axial electron number density was calculated by Saha-Eggert ionization equilibrium theory. In the present study, the effects of forward power, nebulizer gas flow rate and the presence of Na on the excitation temperature and electron number density have been investigated. For sample introduction, two kinds of nebulizers (pneumatic and ultrasonic nebulizer) were utilized.