• Journal of the Korea Institute of Military Science and Technology
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• v.11 no.3
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• pp.154-160
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• 2008

We investigated molecular polarity by using theoretical means and comparing empirical solvent polarity. Our approach employed electrostatic potentials at the molecular surface calculated by density functional methods. A number of molecular descriptors related to molecular polarities were computed from molecular surface electrostatic potentials. Among computed molecular descriptors, the most positive electrostatic potential provided the best correlation with the empirical solvent polarities. A regression equation was developed in order to predict molecular polarities of molecules whose experimental solvent polarities were unknown. The new regression equations were utilized in estimating solvent polarities of cubane derivatives which are considered important precusors of high-energy density meterials.

• Proceedings of the Korean Society Of Semiconductor Equipment Technology
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• 2007.06a
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• pp.199-202
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• 2007

본 논문에서는 탄소나노튜브 기반 비휘발성 메모리 소자를 설계하고 분자동력학 방법을 이용하여 이중벽 탄소나노튜브 구성된 소자에 대하여 동작 특성을 분석하였다. 탄소나노튜브는 탄소-탄소 반데르발스 힘과 탄소나노튜브-금속 결합력 간의 균형점에서 국부적으로 안정화 되도록 하는 방법으로, 탄소나노튜브와 양쪽에서 간격을 두고 마주대하는 소스 및 드레인 전위를 조절함으로써 탄소나노튜브에 유도된 정전기인력으로 내부 탄소나노튜브의 움직임을 제어한다. 본 나노메모리 소자는 테라급 재기록 비휘발성 나노메모리(Rewritable Non-Volatile Nano-Memory)로 활용될 수 있으며, 2bit 뿐만 아니라 3bit 정보저장 소자로 활용될 수 있다. 분자동력학 결과는 정보저장 동안에 발생되는 탄소나노튜브와 금속전극 사이의 충돌은 메모리 소자의 동작 속도 및 비휘발성 특성에 매우 중대한 영향을 미치게 될 것을 알 수 있었다.

• Applied Biological Chemistry
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• v.43 no.1
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• pp.52-56
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• 2000

The influence of the 2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenyl- propionamide derivatives on the herbicide activities against rice plant with pre-emergence and post-emergence in down land were examined and the structure activity relationship (SAR) were analyzed by Free-Wilson and Hansch method. In pre-emergence, the SAR approach is shown that the optimal, $({\pi})_{opt}=0.91$, hydrophobicity with electron donating effect of the ortho substituted mono substituents and 2,3,4-substituted three substituents were found to be contribute the herbicidal activity. Whereas, in post-emergence, the optimal, ({\pi})_{opt}=0.50$, hydrophobicity with electron withdrawing effect of meta substituted mono subsituents and 2,3-substituted two substituents were found to be contribute the herbicide activity. The herbicide activities with post-emergence more increase than that of pre-emergence. It is assumed from the SAR equations that the 2-methyl-3-methoxy-4-cyano group substituent is selected as the most lowest herbicide activity against rice plant with post-emergence in green house. The hydrolysis reaction was proceeded through nucleophilic addition-elimination (Ad_{Nu-E})$ with the orbital control between LUMO of substrate and HOMO of water molecule. And molecular electrostatic potential (MEP) of none (H) substituent was discussed.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.19 no.1
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• pp.603-608
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• 2018

Although the voltage-applied discharge method is most widely used in the semiconductor and display industries, periodic management costs are incurred because the method causes defects due to the absorption of ambient fine dust and causes emitter tip contamination due to the discharge. The emitter tip contamination problem is caused by the accumulation of fine particles in ambient air due to the corona discharge of the ionizer. Fuzzy ball generation accelerates the wear of the emitter tip and deteriorates the performance of the ionizer. Although a mechanical cleaning method using a manual brush or an automatic brush is effective for contaminant removal, it requires management of additional mechanical parts by the user. In some cases, contaminants accumulated in the emitter may be transferred to the wafer or product. In order to solve this problem, we developed an ionizer for a clean environment that can remove the pencil-type emitter tip and directly ionize the surrounding gas molecules using the tungsten wire located inside the ion tank. As a result of testing and certification by the Korea Institute of Machinery and Materials, the average concentration was $0.7572particles/ft^3$, the decay time was less than two seconds, and the ion valance was 7.6 V, which is satisfactory.

• Journal of the Korean Chemical Society
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• v.42 no.1
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• pp.1-8
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• 1998

Molecular electrostatic potential (MEP) of the thiazole, relevant to the binding of lexitroposin that contains thiazole ring to the base pair of minor groove of DNA is obtained from the results of ab initio calculation. The geometry optimization for the two possible conformations of protonated thiazoles is performed with the aid of MNDO and ab initio calculations. The proton affinities are calculated at the 6-31G and 6-31G basis set for the optimized geometry. The proton affinities are also studied for various substituted thiazoles with the electron-donating and electron-withdrawing groups to estimate substituent effect on the proton affinity of thiazoles. It is found that the thiazole with nitrogen atom aligned inward to the DNA minor groove exhibit higher proton affinity and electron-donating substituents increase the proton affinity of thiazoles.ĀȀꃏ?⨀缾ĀȀ會ĀȀ?⨀ꖓĀĀȀ會ĀȀ僐?⨀聥ꖓĀĀȀ會ĀȀ꣐?⨀聐缾ĀȀ會ĀȀÑ?⨀ၑ缾ĀȀ會ĀȀ壑?⨀ꁑ缾ᨀĀꀏ會Āꀏ냑?⨀⡒缾᐀Āꀏ會Āꀏ࣒?⨀끒缾ᰀĀꀏ會Āꀏ惒?⨀ꁩꖓȀĀꀏ會Āꀏ룒?⨀⡪ꖓሀĀꀏ會Āꀏდ?⨀ᤐ돀삺?⨀塨?⨀飣?⨀돐룣?⨀偠잖⨀샣?⨀줏덐탣?⨀젏ꠏܞ
Ȍ蠀
ᥲ⴯

ͧ
Molecua及컲ࡔ
ȏᰗۊऀں
Molecular electrostatic potential (MEP) of the thiazole, relevant to the binding of lexitroposin that contains thiazole ring to the base pair of minor groove of DNA is obtained from the results of ab initio calculation. The geometry optimization for the two possible conformations of protonated thiazoles

• Journal of the Korean Chemical Society
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• v.51 no.1
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• pp.7-13
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• 2007

The oxazole plays an important role in the binding of lexitropsin to the guanine-cytosine base pair from minor groove of DNA. The geometry optimization is performed with DFT calculations for the two possible conformations of the protonated oxazole. The proton affinities are calculated at B3LYP level of theory with 6-31G* basis set for the optimized geometry. It is found that the proton affinites of the conformations in which the oxazole nitrogen is the protonation center are greater than that of the conformations in which the oxazole oxygen is the protonation center. This result is in good agreement with molecular electrostatic potential (MEP) contour map. The proton affinities are also studied for various substituted oxazoles with the electron-donating and -withdrawing groups to estimate substitutent effect on the proton affinity at the hydrogen bonding site of the oxazoles. it is shown that the electron-donating substituents increase the proton affinity of oxazole, while the electron-withdrawing substituents decrease it.