• Bulletin of the Korean Chemical Society
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• 제24권8호
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• pp.1102-1106
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• 2003

In our previous work we developed the Finite Field method in order to calculate the fifth-order Raman response. The method was applied to calculate various polarization components of the two-dimensional response of liquid $CS_2$. So far, all calculations relied on the dipole-induced dipole. Accurate time-dependent density functional theory calculations have shown that this model has big discrepancies, when molecules are close together as in the liquid. We now report results of investigations on the importance of multipole and electron overlap effects on the polarizability and the fifth-order Raman response. It is shown that these collision effects, especially the induced multipoles, are crucial in the description of the fifth-order response. The impact is found to be especially pronounced for the χ_{mmzzzz}^{(5)}$response that is solely due to interaction induced effects. The calculated response will be compared with various experimental results.

• 한국윤활학회:학술대회논문집
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• 한국윤활학회 2004년도 학술대회지
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• pp.323-329
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• 2004

The electrical and rheological properties pertaining to the electrorheological (ER) behavior of chitosan derivatives, chitosan, chitosan ammonium salt and chitosan phosphate suspensions in silicone oil were investigated. Chitosan derivative suspensions showed a typical ER response (Bingham flow behavior) upon application of an electric field. However, chitosan phosphate suspension exhibited an excellent shear yield stress compared with chitosan and chitosan ammonium salt suspensions. The difference in behavior results from the difference in the conductivity of the disperse phases due to the difference of their polarizability. The shear stress for the chitosan, chitosan ammonium salt and chitosan phosphate suspensions exhibited a linear dependence on the volume fraction of particles and 1.18 ,1.41 and 1.67 powers of the electric field. On the basis of the experimental results, the newly synthesized chitosan derivative suspensions found to be an ER fluid.

• KSTLE International Journal
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• 제5권2호
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• pp.49-51
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• 2004

The electrical and rheological properties pertaining to the electrorheological (ER) behavior of chitosan derivatives, chitosan, chitosan ammonium salt and chitosan phosphated suspensions in silicone oil were investigated. Chitosan derivative suspensions showed a typical ER response (Bingham flow behavior) upon application of an electric field. However, chitosan phosphate suspension exhibited an excellent shear yield stress compared with chitosan and chitosan ammonium salt suspensions. The difference in behavior results from the difference in the conductivity of the disperse phases due to the difference of their polarizability. The shear stress for the chitosan, chitosan ammonium salt and chitosan phosphate suspensions exhibited a linear dependence on the volume fraction of particles and 1.18, 1.41 and 1.67 powers of the electric field. On athe basis of the experimental results, the newly synthesized chitosan dervative suspensions found to be an ER fluid.

• 대한화학회지
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• 제57권4호
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• pp.461-471
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• 2013

Optimized geometrical structure, atomic charges, molecular electrostatic potential, nonlinear optical (NLO) effects and thermodynamic properties of the title compound N-(2,5-methylphenyl)salicylaldimine (I) have been investigated by using ab initio quantum chemical computational studies. Calculated results showed that the enol form of (I) is more stable than keto form. The solvent effect was investigated for obtained molecular energies, hardneses and the atomic charge distributions of (I). Natural bond orbital and frontier molecular orbital analysis of the title compound were also performed. The total molecular dipole moment (${\mu}$), linear polarizability (${\alpha}$), and first-order hyperpolarizability (${\beta}$) were calculated by B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets to investigate the NLO properties of the compound (I). The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K.

• 한국세라믹학회지
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• 제23권1호
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• pp.7-12
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• 1986

Dielectric properties of $Ba_{0.9}Ca_{0.1}(Ti_{1-x}Sn_x)O_3$ were investigated from x=0 to 0.20, and temperature range -4$0^{\circ}C$~13$0^{\circ}C$ Density and grain size decreased with increasing Sn content due to grain growth inhibitor. Dielectric constant below the Curie temperature increased with increasing Sn content and dissipation factor dec reased. These results are due to grain size effect and internal stress. Curie temperature was shifted to lower temperature with increasing ratio of total polarizability to volume resulting from substitution of $Ba^{2+}$ ion with $Ca^{2+}$ ion $Ti^{4+}$ ion with $Sn^{4+}$ ion.

• Tribology and Lubricants
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• 제25권3호
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• pp.176-181
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• 2009

Aminated polyacrylonitrile as the new organic disperse phases of the anhydrous ER fluid has been synthesized and ER effect of the suspension composed of aminated polyacrylonitrile in silicone oil investigated. The suspension showed a typical ER response (Bingham flow behavior) upon application of an electric field. The shear stress for the suspension exhibited the dependence with a factor equals to 1.6 power on theelectric field. The current density and the conductivity of the of aminated polyacrylonitrile suspension increase with the electric field intensity and moreover the conductivity of the suspension is about 8 order of magnitude higher than that of the silicone oil. On the basis of the the results, aminated polyacrylonitrile suspension showed the ER flow behavior upon application of the electric field due to the polarizability of the branched amine polar group of the aminated polyacrylonitrile particles.

• 대한화학회지
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• 제27권1호
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• pp.1-8
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• 1983

단일양성자성용매(메탄올, 에탄올, 1-프로판올)와 단일반양성자성용매(아세톤, 아세토니트릴, 아세토페논, 니트로벤젠) 및 이성분혼합용매계(메탄올-아세톤, 메탄올-아세토니트릴, 메탄올-벤젠)에서 염화나프탈렌술포닐과 피리딘의 친핵성치환반응에 미치는 용매효과를 전기전도도법으로 연구하였다. 단일양성자성용매의 반응속도상수는 유전상수가 큰 쪽에서 크게 관측되었고 반양성자성 용매의 반응속도상수는 유전상수가 큰 쪽에서 작게 나타났다. 아세토니트릴은 유전상수가 큰 반양성자성용매인데도 다른 반양성자성용매들보다 속도상수가 크게 관측되었다. 본 친핵성치환반응에서 용매효과는 ${\pi}^{\ast}$가 중요하고 염소이온의 이탈효과보다 수소결합형성이 전이상태를 안정화시키는데 기여함을 알 수 있었다.

• 한국진공학회지
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• 제17권1호
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• pp.9-15
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• 2008

다양한 이원자 무기 박막과 이들의 무기 혼합 박막들이 Ca cell 의 봉지 층으로서 전자-선 증착법에 의해 증착되었다. 이러한 Ca cell들은 대기 중에 노출되었을 때 봉지 층을 통과한 수분들이 Ca cell에 흡수되면서 시간이 지남에 따라 Ca cell들은 점진적으로 투명해진다. 이는 가시광 영역에서 Ca cell의 광투과 스펙트럼의 변화를 대기 중 노출시간의 함수로 나타낼 수 있다. Ca cell에서의 수분 흡수가 포화되는 시간 즉, 광투과 스펙트럼이 더 이상 변하지 않는 포화시간을 비교함으로써 봉지층으로 도입된 다양한 무기 박막들의 투습 방지 특성을 조사하였다. $SiO_2$에 $SnO_2$ 또는 ZnO가 첨가된 무기 복합 박막 STO($SiO_2-SnO_2$)와 SZO($SiO_2$-ZnO) 박막은 이원자 무기 박막들과 비교하여 매우 탁월한 투습 방지 효과를 보여주며, 또한 무기 박막의 수분 투과 특성에 영향을 미치는 주요 인자는 박막의 극성(polarizability)과 치밀도(packing density)임이 확인 되었다.

• 한국세라믹학회지
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• 제40권10호
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• pp.925-930
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• 2003

The dielectric polarizability-related factors contributing to the $\tau$$_{\varepsilon}$ have been analysed in terms of dielectric permittivity $\varepsilon$, Tolerance Factor (TF), and octahedron tilt angles in (1-x)CaTi $O_3$-x[A(B', B″) $O_3$] (A=Ca, La, Li, B'=Al, Fe, Mg, B″=Nb, Ta) and (S $r_{0.2}$C $a_{0.8}$)( $Ti_{1-x}$ Z $r_{x}$) $O_3$. All the compounds have the orthorhombic Pbnm structure except the end members A(B', B″) $O_3$ and the solid solutions of x$\geq$0.8. The additional dipole field effect is suggested as a dominant factor contributing to $\tau$$_{\varepsilon}$ in CaTi $O_3$-based ceramics having relatively large $\varepsilon$, which has not been generally considered in the previous reports dealing with the $\tau$$_{\varepsilon}$. This study has been focussed on delineating the dipole field effect on the $\tau$$_{\varepsilon}$ in comparison to the octahedron tilt effect in CaTi $O_3$-based ceramics.cs..cs.

• 한국세라믹학회지
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• 제38권7호
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• pp.678-682
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• 2001

복합 페롭스카이트(P $b_{1-x}$C $a_{x}$)(C $a_{1}$3/N $b_{2}$3/) $O_3$(0.6$\leq$x$\leq$0.8) 세라믹스의 마이크로파 유전특성과 결합원자가사이의 관계에 대하여 고찰하였다. 유전상수(K)는 Ca 치환량이 증가함에 따라 A-자리의 이온반경 세제곱에 비례하여 감소하며, Qf 값은 증가하였다. Ca 치환량이 증가함에 따라 관찰된 이온분극률($\alpha$$_{obs}$)과 이론적인 이온분극률($\alpha$$_{theo}$) 사이의 편차는 3.47%에서 6.37%로 증가하였다. 이는 A-자리 결합원자가의 감소에 따른 결합강도의 감소로 해석하였다. 소결시편의 공진주파수의 온도계수(TCF)는 AB $O_3$페롭스카이트 화합물의 A-자리 결합원자가에 의존하였다.