• Bulletin of the Korean Chemical Society
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• 제33권8호
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• pp.2669-2674
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• 2012

Crown ether is one of well-known host molecules and able to selectively sequester metal cation. We employed M06-2X density functional theory with IEFPCM and SMD continuum solvation models to study selectivity of dibenzo-18-crown-6-ether (DB18C6) for alkaline earth dications, $Ba^{2+}$, $Sr^{2+}$, $Ca^{2+}$, and $Mg^{2+}$ in the gas phase and in aqueous solution. $Mg^{2+}$ showed predominantly strong binding affinity in the gas phase because of strong polarization of CO bonds by cation. In aqueous solution, binding free energy differences became smaller among these dications. However, $Mg^{2+}$ had the best binding, being incompatible with experimental observations in aqueous solution. The enthalpies of the dication exchange reaction between DB18C6 and water cluster molecules were computed as another estimation of selectivity in aqueous solution. These results also demonstrated that $Mg^{2+}$ bound to DB18C6 better than $Ba^{2+}$. We speculated that the species determining selectivity in water could be 2:1 complexes of two DB18C6s and one dication.

• Bulletin of the Korean Chemical Society
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• 제32권6호
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• pp.1859-1864
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• 2011

Two lanthanide complexes, $[Ln(NO_3)_2(H_2O)_3(L)_2](NO_3)(H_2O)$ {Ln = Eu (1), Tb (2); L = 2-(4-pyridylium)-ethanesulfonate, $(4-pyH)^+-CH_2CH_2-SO_3^-)$}, were prepared from lanthanide nitrate and 4-pyridineethanesulfonic acid in $H_2O$ under microwave-heating conditions. Complexes 1 and 2 are isostructural, and the lanthanide metal in both complexes is coordinated to nine oxygen atoms. The pyridyl nitrogen in the ligand is protonated to give a zwitter ion that possesses an $NH^+$ (pyridyl) positive end and an $SO_3^-$ negative end. All O-H and N-H hydrogen atoms participate in hydrogen bonds to generate a two-dimensional (complex 1) or a three-dimensional network (complex 2). Complex 1 exhibits an intense red emission, whereas complex 2 exhibits an intense green emission in the solid state at room temperature.

• Journal of Welding and Joining
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• 제21권2호
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• pp.97-101
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• 2003

The change of microstructures in the base metal during transient liquid phase bonding process of directionally Ni base superalloy, GID-111 was investigated. Bonds were fabricated using a series of holding times(0~7.2ks) at three different temperatures. The flip chip bonding utilizing self-aligning characteristic of solder becomes mandatory to meet tolerances for the optical device. In this paper, a parametric study of aging condition and pad size of samples was evaluated. A TiW/Cu/electroplated Cu UBM structure was selected and the samples were aging treated to analyze the effect of intermetallic compounds with the time variations. An FIB technique was applied to the preparation of samples for TEM observations. An FIB technique is very useful to prepare TEM thin foil specimens from the solder joint interface. After aging treatment, the tendency to decrease in shear strength was measured and the structure of the solder and the UBM was observed by using SEM, TEM and EDS. As a result, the shear strength was decreased of about 21% in the 100${\mu}{\textrm}{m}$ sample at 17$0^{\circ}C$ aging compared with the maximum shear strength of the sample with the same pad size. In the case of the 12$0^{\circ}C$ aging treatment, 18% of decrease in shear strength was measured at the 100${\mu}{\textrm}{m}$ pad size sample. An intermetallic compound of Cu6Sn5 and Cu3Sn were also observed through the TEM measurement by using.

• JSTS:Journal of Semiconductor Technology and Science
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• 제3권2호
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• pp.96-101
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• 2003

Direct evidence on the incorporation of high concentration of oxygen into undoped AlGaN layers for the AlGaN/GaN heterostuctures is provided by scanning photoemission microscopy using synchrotron radiation. In-situ annealing at $1000^{\circ}C$ resulted in a significant increase in the oxygen concentration at the AlGaN surface due to the predominant formation of Al-O bonds. The oxygen incorporation into the AlGaN layers resulting from the high reactivity of Al to oxygen can enhance the tunneling-assisted transport of electrons at the metal/AlGaN interface, leading to the reduction of the Schottky barrier height and the increase of the sheet carrier concentration near the AlGaN/GaN interface.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2010년도 제39회 하계학술대회 초록집
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• pp.271-271
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• 2010

Using ab initio density functional theory, we investigate the dimerization and one-dimensional (1-D) polymerization of metal-encapsulated gold nanoclusters, M@$Au_{12}$ (M=W, Mo) and their structural and electronic properties. M@$Au_{12}$ clusters with a magic number 13 can form icosahedral and cuboctahedral structures. We consider various dimer configurations with different compounds and symmetries to find the most stable dimer structure in each case. Au atoms in the one cluster, which participate directly in dimerization, tend to form triangular bonds together with counterpart Au atoms in the other. It is found that both M@$Au_{12}$ and M@$Au_{12}$ clusters are stabilized by about 3 eV due to dimerization. We also calculate and compare the electronic and magnetic properties of different dimerized clusters. Based on our investigation on dimerization, we further study on 1-D polymerization of M@$Au_{12}$ with different compounds and symmetries. We will also discuss their formation energies as well as their electronic and magnetic properties.

• 한국식품영양과학회지
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• 제27권6호
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• pp.1297-1306
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• 1998

Carotenoids are yellow to orange red pigments that are ubiquitous in the nature and its annual pro duction amounts to one hundred million ton. This review discussed physicochemical properties, antiox idative activity, anticancer activity of carotenoids and its production technology. Carotenoids, mainly used as food colourants, are characterized by its strong reactive conjugated double bonds, related to oxidation by heat, light, acid, and metal ions. The provitamin A activity of carotenoids is higher in trans form than in cis form. Antioxidative properties of carotenoids are related to ionone structure and long, conjugated polyene chain number. In particular, carotene, astaxanthin, canthaxanthin, and lycopene possess strong antioxidant activity, compared with tocopherol. Especially, carotene, astaxanthin, carotene, fucoxanthin, halocynthiaxanthin and peridinin impart strong anticancer activity against lung cancer, breast cancer, buccal pouch cancer and nerve cell cancer. Carotene and astaxanthin are produced by biotechnology using algae such as Dunaliella salina and Haematococcus pluvalis. But the change of cultivation conditions and screening of algae, efficiently producing carotenoids, are needed for its commercial production. Carotenoids are expected to be used in the various fields through explanation of its biological activity and establishment of commercial production technology.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.374-378
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• 2013

Two novel binuclear metal-organic coordination complexes [$Cd_2(Hdpa)_4(bpy)_2$] (1), [$Dy_2(dpa)_2(bpy)_2(NO_3)_2-(H_2O)_2$](bpy) (2) (where $H_2dpa$ = biphenyl-2,2'-dicarboxylic acid, bpy = 2,2'-bipyridine) have been synthesized under hydrothermal conditions and characterized by single crystal X-ray diffraction, spectral method (IR), elemental analysis (EA), powder X-ray diffraction (XRD), electronic spectra (UV-vis), fluorescent in the solid state and thermogravimetric analysis (TGA). Complexes 1-2 crystallizes isomorphously in the Triclinic space group P-1. The ${\pi}-{\pi}$ stacking interactions and hydrogen-bonds play a vital role in determining the crystal packing and construction of the extended 3-D supramolecular network.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2003년도 춘계학술대회 논문집 센서 박막재료 반도체 세라믹
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• pp.99-102
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• 2003

Tin dioxide thin films were deposited at $375^{\circ}C$ on alumina substrate by metal-organic chemical vapor deposition process to find the relationship between physicochemical properties and the annealing treatments. The small grains with heat treatments grew to the bunch of grains and then showed the hillocks on the film surface. The thickness decreased with annealing treatment. The measured binding energy (BE) and branching ratio of the Sn 3d spin-orbital doublet were typical of oxidized states of Sn and the BE of the O1s core level of about 530~530.65eV also confirmed the presence of O-Sn bonds. The BE of oxygen and tin with annealing treatment shifted to higher position. O/Sn atomic ratios of films deposited at $375^{\circ}C$ for 2min and 4min were 1.99 and 2.01, respectively. The value of the atomic ratio O/Sn of films deposited at $375^{\circ}C$ for 2min changed from 1.99 to 2.45 with annealing treatment. Gas sensitivity depended on annealing temperature, the sensitivity increased with increasing annealing temperature.

• Bulletin of the Korean Chemical Society
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• 제14권1호
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• pp.101-107
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• 1993

Ab initio calculations are carried out at the 6-311G$^{**}$ level for the $C_{2v}$ interactions of Be and Li atoms with acetylene molecule. The main contribution to the deep minima on the $^3B_2\;BeC_2H_2\;and\;^2B_2 LiC_2H_2$ potential energy curves is the b_2\;(2p(3b_2)-l{\pi}_g^*(4b_2))$ interaction, the $a_1\;(2s(6a_1)-I{\pi}_u(5a_1))$ interaction playing a relatively minor role. The exo deflection of the C-H bonds is basically favored, as in the $b_2$ interaction, due to steric crowding between the metal and H atoms, but the strong in-phase orbital interaction, or mixing, of the $a_1$ symmetry hydrogen orbital with the $5a'_1,\;6a'_1,\;and\;7a'_1$ orbitals can cause a small endo deflection in the repulsive complexes. The Be complex is more stable than the Li complex due to the double occupancy of the 2s orbital in Be. The stability and structure of the $MC_2H_2$ complexes are in general determined by the occupancy of the singly occupied frontier orbitals.

• 대한환경공학회지
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• 제29권12호
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• pp.1371-1380
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• 2007

폐플라스틱 열분해 재생유의 품질향상을 위하여 불안정화 요인 규명 연구를 수행하였다. 열분해 재생유를 오존화반응시킨 결과 이중결합 불포화탄화수소가 알데히드와 케톤으로 변하면서 폐HDPE 열분해 재생유의 약 45%는 1-알켄구조불포화탄화수소이며, 폐PP 열분해 재생유는 $\sim47%$의 secondary alkene과 $\sim20%$의 primary alkene을 포함한 약 73 wt% 불포화탄화수소를 함유하고 있음을 확인하였다. 오존화 반응 후 기름의 냄새, 짙은 색도가 개선되었는데 이중결합 불포화탄화수소와 관련이 있음을 확인하였다. 저장 용기 별 시험에서는 철제 캔이 갈색유리병보다 좀더 기름의 질 변화를 일으킴을 보여주었다. 기름에 투입된 항산화제는 2-3일 만에 90여 wt%가 소모되면서 항산화제 기능으로 인하여 불포화탄화수소올레핀은 50일이 지나도 안정하였다. 불순물질 제거 흡착여과 시험에서는 실리카, 활성탄, 알루미나 순으로 불순물질 제거효율이 좋으나 수분의 제거효율은 낮았다. 무수탄산나트륨과 무수황산마그네슘이 수분 및 침전물 제거효율이 모두 높으나 실제 열분해재생유 생산 공정에 원가상승을 거의 하지 않은 무수탄산나트륨을 투여 혼합 여과하여 기름의 품질 향상을 달성하였다.