• Title/Summary/Keyword: QM

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The Effect of V2O5 on the Dielectric and Piezoelectric Characteristics of Pb(Sb1/2Nb1/2)O3-Pb(Ni1/3Nb2/3)O3-Pb(Zr, Ti)O3Ceramics (V2O5가 Pb(Sb1/2Nb1/2)O3-Pb(Ni1/3Nb2/3)O3-Pb(Zr, Ti)O3세라믹스의 유전 및 압전특성에 미치는 영향)

  • 류주현;남승현;이수호
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.16 no.8
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    • pp.676-680
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    • 2003
  • In this study, to develop the low temperature sintering ceramics for piezoelectric transformer, PSN-PNN-PZT system ceramics were manufactured as a function of V$_2$O$_{5}$ addition, that is the low melting point oxide. Its dielectric and piezoelectric characteristics were investigated. With increasing the amount of V$_2$O$_{5}$ addition, electromechanical coupling factor(kp) and mechanical quality factor(Qm) were decreased. For piezoelectric transformer application, the 0.1wt% V$_2$O$_{5}$ added specimen sintered at 1,00$0^{\circ}C$ showed the proper value of $\varepsilon$r=1,590, kp=0.51 and Qm=748.m=748.

Piezoelectric and Dielectric Properties of Low Temperature Sintering (Na,K,Li)(Nb,Sb,Ta)O3 Ceramics Doped with CuO (CuO 첨가된 저온소결 (Na,K,Li)(Nb,Sb,Ta)O3계 세라믹스의 압전 및 유전 특성)

  • Lee, Gwang-Min;Yoo, Ju-Hyun;Lee, Jie-Young
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.28 no.4
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    • pp.229-233
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    • 2015
  • In this paper, in order to develop outstanding Pb-free piezoelectric composition ceramics, the $(Na_{0.525}K_{0.443}Li_{0.037})(Nb_{0.883}Sb_{0.08}Ta_{0.037})O_3+0.3wt%Bi_2O_3+0.4wt%Fe_2O_3+xwt%CuO$ (x= 0~0.8 wt%)(abbreviated as NKL-NST) lead-free piezoelectric ceramics have been synthesized using the ordinary solid state reaction method. The effects of CuO-doping on the structure and electrical properties of the NKL-NST ceramics were systematically studied. The results show that the ceramics exhibit a pure perovskite structure with orthorhombic phase at room temperature, and secondary phase was found in the ceramics. The 0.4 wt%CuO added ceramics sintered at $950^{\circ}C$ showed the optimum properties of piezoelectric constant($d_{33}$), planar piezoelectric coupling coefficient(kp) and mechanical quality factor(Qm) : $d_{33}=213$[pC/N], kp= 0.43, Qm= 423,respectively.

Importance of Accurate Charges in Binding Affinity Calculations: A Case of Neuraminidase Series

  • Park, Kichul;Sung, Nack Kyun;Cho, Art E.
    • Bulletin of the Korean Chemical Society
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    • v.34 no.2
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    • pp.545-548
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    • 2013
  • It has been shown that calculating atomic charges using quantum mechanical level theory greatly improves the accuracy of docking. A protocol was developed and shown to be effective. That this protocol works is just a manifestation of the fact that electrostatic interactions are important in protein-ligand binding. In order to investigate how the same protocol helps in prediction of binding affinities, we took a series of known cocrystal structures of influenza neuraminidase inhibitors with the receptor and performed docking with Glide SP, Glide XP, and QPLD, the last being a workflow that incorporates QM/MM calculations to replace the fixed atomic charges of force fields with quantum mechanically recalculated ones at a given docking pose, and predicted the binding affinities of each cocrystal. The correlation with experimental binding affinities considerably improved with QPLD compared to Glide SP/XP yielding $r^2$ = 0.83. The results suggest that for binding sites, such as that of neuraminidase, which are laden with hydrophilic residues, protocols such as QPLD which utilizes QM-based atomic charges can better predict the binding affinities.

Dielectric and Piezoelectric Properties of Low temperature sintering PSN-PZT ceramics with $CeO_2$ addition ($CeO_2$첨가에 따른 저온소결 PSN-PZT세라믹스의 유전 및 압전 특성)

  • Chung, Kwang-Hyun;You, Ju-Hyun;Oh, Dong-On;Song, Hyun-Seon;Jeong, Hye-Seung;Park, Chang-Yub;Lee, Duck-Chool
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2003.11a
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    • pp.300-303
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    • 2003
  • [ $0.91(PSN-PZT)-0.05BF-0.04PNW+0.3wt%MnO_2+0.6wt%CuO+xwt%CeO_2$ ] ceramics were fabricated with the variations of $CeO_2$ addition at the sintering temperature of $950^{\circ}C$ and their microstructure and dielectric and piezoelectric characteristics were investigated. As the amount of $CeO_2$ addition increased, the grain size, density and electromechanical coupling factor(kp) were increased and the mechanical quality factor(Qm) was decreased. At the $0.3wt%CeO_2$, density, grain size and electromechanical factor(kp) showed the maximum value of $7.87g/cm^3$, $3.22{\mu}m$ and 0.5, respectively. However, mechanical quality factor(Qm) showed the minimum value of 807 at the $0.5wt%CeO_2$.

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Pattern Recognition of PD by Particles in GIS (GIS내 파티클에 의한 PD의 패턴인식)

  • 곽희로;이동준
    • Journal of the Korean Institute of Illuminating and Electrical Installation Engineers
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    • v.17 no.1
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    • pp.31-36
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    • 2003
  • This paper describes the quantitative analysis and the pattern recognition of partial discharge signals generated by particles in GIS. Four states of particles were simulated in this paper. Partial discharge signals from each state was measured and the Ф-Q-N distribution of partial discharge signals was displayed and then the Ф-Q, the Ф-Qm, the Ф-N and the Q-N distribution were displayed. Each distribution can be quantitatively represented by statistical parameters and the parameters were used for input data of pattern recognition. As the results, it was found that the forms of each distribution were different according to the particle states. Recognition rate using neural network was about 92〔%〕 and the more input data number, the more accurate results.

Effect of $MnO_2$ on the PSN-PNN-PZT Ceramics ($MnO_2$가 PSN-PNN-PZT 세라믹스에 미치는 영향)

  • Nam, Seung-Hyon;Yoo, Ju-Hyun;Lee, Su-Ho;Kim, Hyun-Ki;Bah, Sen-Ki
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2003.05c
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    • pp.236-239
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    • 2003
  • In this study, to develop the low temperature sintering ceramics for piezoelectric transformer, PSN-PNN-PZT system ceramics were manufactured as a function of $MnO_2$ addition. Its dielectric and piezoelectric characteristics were investigated. With increasing the amount of $MnO_2$ addition, electromechanical coupling factor(kp) were increased until 0.3wt% $MnO_2$ and that after decreased. mechanical quality factor(Qm) showed the maxinum value at 0.5wt% $MnO_2$. For piezoelectric transformer application, the 0.5wt% $MnO_2$ added specimen sintered at $1,000^{\circ}C$ showed the proper value of ${\varepsilon}r$= 1,646, kp=0.55 and Qm=439.

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Piezoelectric and Dielectric Properties of Low Temperature Sintering (K0.5Na0.5)NbO3 Ceramics with the Variation of Poling Electric Field (저온소결 (K0.5Na0.5)NbO3 세라믹스의 분극전계에 따른 압전 및 유전특성)

  • Lee, Il-Ha;Yoo, Ju-Hyun;Jeong, Yeong-Ho
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.21 no.11
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    • pp.1000-1004
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    • 2008
  • In this paper, the influences of poling electric field on piezoelectric properties of $0.95(K_{0.5}Na_{0.5})NbO_3$-$0.05Li(Sb_{0.8}Nb_{0.2})O_3$ (abbreviated as KNN-LSN) ceramics were investigated. The specimens was sintered at sintering temperature of $1050^{\circ}C$. They showed orthorhombic phase structure without secondary phase. Electromechanical coupling factor (kp), dielectric and piezoelectric constant($d_{33}$) increased with poling electric field. However, mechanical quality factor (Qm) decreased. Take into account of poling conditions and piezoelectric properties of KNN-LSN ceramics, the optimum poling condition for KNN-LSN ceramics was poling electric field of 4.5 kV/mm. At the time, kp of 0.458, Qm of 43.97, $d_{33}$ of 278 pC/N, and dielectric constant of 1079 were shown, respectively.

A Study on the Electrical properties of PSN-PMN-PZI system ceramics modified With $Y_2O_3$and $Fe_2O_3$ ($Y_2O_3$$Fe_2O_3$ 첨가에 따른 PSN-PMN-PZT 세라믹스의 전기적 특성에 따른 연구)

  • 민석규;황상모;이용우;류주현;김종선
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 1999.11a
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    • pp.269-272
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    • 1999
  • In this study, electrical properties and TCFr of Pb(Sb$_{1}$2/Nb$_{1}$2/)O$_3$-Pb(Mn $_{1}$3/Nb$_{2}$3/)O$_3$-Pb(zr, Ti)O$_3$ composition ceramics were investigated wish the Zr/Ti ratio and the additions of Y2O3. and Fe$_2$O$_3$ Electromechanical coupling factor(Kp) showed the highest value of 0.555 in the Zr/Ti=0.50/0.50 ratio ,however, dielectric constant showed the highest value of 1,217 in the Zr/Ti = 0.49/0.51 ratio. Excellent TCFr vague of 421ppm/$^{\circ}C$] at-30~9O$^{\circ}C$ was appeared in the Zr/Ti=0.50/0.50 ratio and electro-mechanical coupling factor(Kp) , mechanical quility factor(Qm) and dielectric constant was 0.496, 1,286 and 1,085 ,respectively ,in the composition ceramics of lwt%Y$_2$O$_3$ and 0.3wt%Fe$_2$O$_3$.

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A study on the piezoelectric characteristics of 0.05PAN-0.95PZT ceramics with additive (첨가제에 의한 0.05PAN-0.95PZT계 세라믹의 압전특성에 관한 연구)

  • 김현철;허석현;김진섭;임인호;배선기
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2000.07a
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    • pp.419-422
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    • 2000
  • This paper was to measure the structure, piezoelectric properties of 0.05Pb($A1_{0.5}$$Nb_{0.5}$)-0.95Pb($Zr_{0.52}$$Ti_{0.48}$)$O_3$ ceramics dopped with additive after creating the specimens with a general method. It is shown that X-ray diffraction pattern variation of lines (200) have tendency to move in simple peak by addition of additive. According to the increase of $Cr_2$$O_3$, tetragonality hardly have variation, according to the increase of $Fe_2$$O_3$, tetragonality decreased on the whole. According to dopping with $Cr_2$$O_3$ and $Fe_2$$O_3$, electromechanical factor(kp) largely increased, in case of sintering at $1200^{\circ}C$ kp was maximum value of 40.04[%] at $Cr_2$$O_3$ 0.3wt%, and maximum value of kp 42.9 [%] at $Fe_2$$O_3$, 0.9wt%. In case of sintering at 120$0^{\circ}C$, mechanical duality factor(Qm) was maximum value of Qm 268.8 at $Cr_2$$O_3$, 0.9 wt%.

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Piezoelectric and dielectric properties of PMN-PZN ceramics for multilayer piezoelectric transformer with PZN substitution (PZN 치환에 따른 적층 압전변압기용 PMN-PZT 세라믹의 압전 및 유전 특성)

  • Lee, Chang-Bae;Yoo, Ju-Hyun;Paik, Dong-Soo;Im, In-Ho
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2005.07a
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    • pp.59-61
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    • 2005
  • In this paper, in order to develop the low temperature sintering ceramics for multilayer piezoelectric transformer, $Pb[(Mn_{1/3},Nb_{2/3})_{0.07}(Zn_{1/3}Nb_{2/3})_a(Zr_{0.48}Ti_{0.52})_{1-0.07-a}O_3]$ ceramics were manufactured with the variations of PZN from 2 to 14mol% and their dielectric and piezoelectric properties were investigated. Sintering temperature was varied from 910 to $1000^{\circ}C$. At 8mol% PZN substituted specimen sintered at $970^{\circ}C$, electromechanical coupling factor(kp), mechanical quality factor(Qm), dielectric constant and peizoelectric constant($d_{33}$) showed the optimal values of 0.536, 1803, 1551 and 328[pC/N), respectively, for multilayer piezoelectric transformer application.

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