• 대한화학회지
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• 제60권6호
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• pp.410-414
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• 2016

The anharmonic frequency of a local OH stretching mode of a water monomer and dimer was calculated using various levels of density functional theory. The quantum chemical potential energy curves as a function of the OH bond distance were calculated, and they were fitted with the Morse potential function to analytically obtain the fundamental transition frequency. By comparing those values with the frequencies similarly calculated using an ab initio quantum chemical method, the coupled cluster theory including both single and double excitations with the perturbative inclusion of triple excitation in the complete basis limit, the accuracy of various density functional methods in the calculation of anharmonic vibration frequency of water molecules was assessed. For a water monomer, X3LYP and B3LYP methods give the best accuracy, whereas for a water dimer, B972, LCBLYP, ${\omega}B97X$, ${\omega}B97$ methods show the best performance.

• 한국전산구조공학회:학술대회논문집
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• 한국전산구조공학회 1991년도 가을 학술발표회 논문집
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• pp.17-22
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• 1991

An accurate and efficient analytical model describing the bond effect between reinforcing steel and concrete without taking the double nodes is presented. To increase the efficiency of the solution and reduce the number of degrees of freedom, the reinforcing bar elements are considered to be embedded in the connote elements. Relative douses of freedom accounting for the relative slip between reinforcing steel and concrete are condensed out during the stiffness formation phase. However, these degrees of freedom Can be taken into account explicitly by solving the constructed global equilibrium equation for each reinforcing steel. The usefulness of proposed model is established through the comparison with the experimental data subjected on push and push-pull loadings.

• 한국자기공명학회논문지
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• 제17권1호
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• pp.19-23
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• 2013

The temperature dependences of the NMR spectrum and the spin-lattice relaxation times in $KH_2PO_4$ were investigated via single-crystal NMR and MAS NMR. The stretched-exponential relaxation that occurred because of the distribution of correlation times was indicative of the degree of the distribution of the double-well potential on the hydrogen bond. The behaviors responsible for the strong temperature dependences of the $^1H$ and $^{31}P$ spin-lattice relaxation times in the rotating frame $T_{1{\rho}}$ in $KH_2PO_4$ are likely related to the reorientational motion of the hydrogen-bond geometry and the $PO_4$ tetrahedral distortion.

• Journal of Photoscience
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• 제5권2호
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• pp.47-51
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• 1998

Direct irradiation of 1Z,3E-1-cyano-1,4-diphenylbutadiene (2) and 1Z,3E-1-cyano-3-methyl-1,4-diphenylbutadiene (3) in organic solvents viz. n-hexane, methanol and acetonitrile results in preferential isomerization of the double bond substituted with cyano group via one-photon-one-bond isomerization process. The quantum efficiency of the isomerization of 3 is more than 2 in all the three solvents. Photoproducts of 2 and 3 (viz. 2a, 2b, 3a, 3b) also exhibited similar photoisomerization trends. The results are discussed in terms of the effects of substituents on the potential energy surface of the excited singlet states of $\alpha$,$\omega$-diphenylpolyenes, and the role of zwitterionic dipolar species in the photoisomerization process of linearly conjugated C=C polyenes is highlighted.

• 한국표면공학회지
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• 제37권4호
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• pp.215-219
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• 2004

We fabricated protein chip plates coated with silane carboxylate. The silane compound was immobilized by hydrogen bond and/or other chemical bonds on the surface of the plate. The plates were then prepared by binding $Ni^{2+}$ to surfaces terminated with silane carboxylate groups. The carboxylic acid surface was generated by chemical oxidation of the terminal double-bond functions of the silane-deposited layer. The $Ni^{2+}$ ions on the surface reacted readily to His-tagged proteins. A significant increase in His-tagged protein adsorption was achieved on the surface terminated with silane carboxylate with longer alkyl chain, suggesting better availability of these protein chip plates for proteomic studies.

• 대한화학회지
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• 제18권5호
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• pp.341-353
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• 1974

Triphenylphosphine phenylimide의 비수용액에서의 전기화학적인 환원반응을 polarography, cyclic voltammetry, controlled-potential coulometry 및 electron spin resonance 법을 써서 고찰하였다. 이 유기인화합물은 one-electon transfer에 따라서 anion radical이 형성되나 순간일 뿐이고 protonation과 재차 one-electon reduction 결과 인과 질소사이의 이중결합이 끊어진다. 그 결과 아닐린이 주요 반응생성물로서 발견되었다. 또 한편 동반하는 화학반응결과 생긴 주산물의 하나인 triphenylposphine oxide의 환원결과 인과 페닐 사이의 단일결합이 끊어지는 것도 관찰할 수 있었다.

• EDISON SW 활용 경진대회 논문집
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• 제2회(2013년)
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• pp.238-239
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• 2013

We studied the thermal and electron properties of covalent one-dimensional (1D) monatomic linear chains of carbon, particularly carbyne. We found the ${\alpha}$-carbyne (Polyyne, alternating single and triple C-C bond co-existing) is more stable than ${\beta}$-carbyne (Equally-spaced based on C-C double bond) energetically. As investigation of electron density of states (EDOS), polyyne and cumulene had different electronic characteristic, which corresponding metallic and semiconducting respectively. We also calculate the phonon dispersion, phonon density of states (PDOS) and phonon transmission of carbynes.

• 한국정밀공학회:학술대회논문집
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• 한국정밀공학회 2005년도 추계학술대회 논문집
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• pp.427-431
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• 2005

In this study, 6' GaAs wafer bonding system is designed and optimized to bond 6 inches device wafer and material wafer. Bonding process is performed in vacuum environment and resin is used to bond two wafers. Vacuum module and double heating mechanisms are adopted to minimize wafer warpage and void. Structure and heat transfer analysis, et al of the core modules review the designed mechanisms are very effective in performance improvement. As a result, high productivity (tack time cut-down) and stabilized process can be obtained by reducing breakage failure of wafer.

• KSBB Journal
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• 제15권1호
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• pp.72-75
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• 2000

Candida cylindracea 유래의 효소 Lipase-OF 360,000을 사용하여 물고기 기름을 구성하고 있는 각 지방산의 가수분해 특성을 규명하여 보았다. 물고기 기름을 구성하고 있는 다양한 지방산중 $C_{14.0}$, $C_{16.0}$ 및 $C_{18.0}$의 포화지방산과 이중결합이 하나인 $C_{16.1}$, $C_{18.1}$(n-7), $C_{18.1}$(n-9), $C_{20.1}$ 및 $C_{22.1}$의 불포화 지방산은 $\omega$-3 다중불포화지방산에 비하여 쉽게 가수분해되었다. $\omega$-3다중불포화지방산중 탄소수는 동일하나 불포화도가 상이할 경우 불포화도가 낮은 지방산이 불포화도가 높은 지방산보다 쉽게 가수분해되는 특성을 나타내었으며 불포화도는 동일하나 탄소수가 다른 경우 탄소수가 적은 지방산이 탄소수가 많은 지방산보다 쉽게 가수분해되었다. $\omega$-3 다중불포화지방산중 가수분해 반응 후 모노-, 디- 및 트리-클리세라이드 혼합물에 가장 많이 농축되는 지방산은 DHA로 물고기 기름을 구성하는 총 $\omega$-3 지방산의 31.87%에서 가수분해반응 120시간 후에는 글리세라이드 혼합물을 구성하는 총 $\omega$-3 지방산의 51.89%까지 증가하였다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
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• pp.186-186
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• 2011

[100] 방향으로 4$^{\circ}$ 기울어진 Si(001)-2${\times}$1(vicinal surface)을 초고진공하(UHV)에서 청결하게 하고 열처리하면 rebonded-atom을 가진 DB double step과 이 step에 나란한 아홉 개의 dimer를 가진 평균 폭이 4.0 nm인 single-domain의 (001)-2${\times}$1 테라스의 면으로 재구조된다 [그림 a]. 본 연구에서는 이 표면 위에 Sb을 상온에서 증착하여 덮고 후열처리하면(2 ML, 500$^{\circ}C$ 10 분), Sb-dimer가 Si 표면을 한 층 덮고 (001) 테라스의 Sb-dimer 방향이 DA double-step과 수직을 이루는 1${\times}$2 구조를 이룬다는 사실을 STM으로 확인하였다 [그림 b]. 이러한 Sb-passivation의 효과는 표면 Si-dimer의 부분적으로 채워진 dangling-bond를 Sb-dimer의 완전히 채워진 고립쌍(lone-pair)으로 바꿈으로써 표면 자유 에너지를 줄이고, 나아가 계면 Si 층은 bulk에 유사하게 되는 데에 있다. 이 passivation 된 표면은 Ge/Si 등의 heteroepitaxy에 사용할 수 있고, 특히 single-domain을 유지하며 step 방향에 대해 평행인 dimer-row로 이루어져 있어서 원자나 전자의 이동에 비등방적 효과를 증가시킬 것이 예측된다.