• Title/Summary/Keyword: Relative stability

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Computational Study of Hydrogen Bonding in Phenol-acetonitrile-water Clusters

  • Ahn, Doo-Sik;Lee, Sung-Yul;Cheong, Won-Jo
    • Bulletin of the Korean Chemical Society
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    • v.25 no.8
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    • pp.1161-1164
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    • 2004
  • Calculations are presented for phenol ?acetonitrile - $(water)_n$ (n = 1-3) clusters. We examine the nature of interactions in the mixed clusters by calculating and comparing the structures, relative energies and harmonic frequencies of isomers with different type of hydrogen bonding. The conformers exhibit quite different patterns in the shifts of the CN and OH stretching frequencies, depending on the type of hydrogen bonding. Cyclic hydrogen bonding among the water molecule(s), acetonitrile and phenolic OH proves very important in determining the relative stability. It is also shown that acetonitrile tends to bind to the OH group of phenol in low energy conformers.

A study on the electrical characteristic of 0-02PYW-0-98PZT ceramics dopped with NiO, $Cr_2O_3$ (NiO, $Cr_2O_3$를 첨가한 0-02PYW-0.98PZT세라믹의 전기적특성에 관한 연구)

  • 김진섭;김현철;손효승;임인호;배선기
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 1999.05a
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    • pp.638-641
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    • 1999
  • In consideration of Dielectric loss and Temperature stability, 3-element system dopped with NiO, $Cr_2O_3$, well-known as Hardner and Stabilizer whose primary element is PZT was eximanated its structure, Temperature Coefficient of Capacitor, relative resistivity for Temperature Compensation condensor study. dopping with Nio, $Cr_2O_3$, Temperature Characteristic is developed, Dielectric loss largely represented useful1 small values in specimens dopped with NiO 0.2wt%, and specimence sintered at $110^{\circ}C$ dopped with $Cr_2O_3$, 0.1wt% also relative resistivity largely showed tendency of decrement According to dopping NiO more.

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Steady-state Equilibrium Analysis of a Multibody System Driven by Constant Generalized Speeds (일정 일반속력으로 구동되는 다물체계의 정상상태의 평형해석)

  • Choi, D.H.;Park, J.H.;Yoo, H.H.
    • Proceedings of the KSME Conference
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    • 2001.06b
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    • pp.465-470
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    • 2001
  • This paper presents an algorithm which seeks steady-state equilibrium positions of constrained multibody systems driven by constant generalized speeds. Since the relative coordinates are employed, the constraint equations at cut joints are incorporated into the formulation. The proposed algorithm leads to nonlinear equations that need to be solved iteratively. This algorithm should satisfy both types of conditions: the force equilibrium equations and the kinematic constraint equations. To verify the effectiveness of the proposed algorithm, two numerical examples are solved and the results are compared with those of a commercial program. This method, compared to the conventional method of using dynamic analysis, has the advantage of computational efficiency and stability.

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Effect of Basis Set Superposition Error on the MP2 Relative Energies of Gold Cluster Au6

  • Kim, Kyoung-Hoon;Kim, Jong-Chan;Han, Young-Kyu
    • Bulletin of the Korean Chemical Society
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    • v.30 no.4
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    • pp.794-796
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    • 2009
  • We have studied the structures and stabilities of Au6 to explore the origin of the large discrepancy between relative energies obtained from the density functional theory (DFT) and ab initio correlated levels of theory. The MP2 methods significantly overestimate the stability of the non-planar isomer when the double-$\zeta$ polarization quality of basis sets, such as LANL2DZ+1f and CEP31G+1f, are used. However, we show that such preference for the non-planar structure at the MP2 level mainly originates from the large basis set superposition error.

Synthesis and Characterization of Copoly(amide-imide) Derivatives and Ultrafiltration Membrane Performances II - Permeation Properties of Copoly(amide-imide)s Ultrafiltration Membranes -

  • Jeon, Jong- young;Kim, Jong-hp
    • Korean Membrane Journal
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    • v.3 no.1
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    • pp.24-31
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    • 2001
  • Ultrafiltration membranes base on copoly(amide-imide) derivatives were prepared by the phase inversion method and the factors determining the permeation characteristics of membrane were investigated. The permeation behavior was observed by the relative ratio of permeate flux (J$\_$t/)/pure water flux (J$\_$o/). The characteristics through membrane were measured using aqueous solution of poly(ethyleneglycol) (MW 2.0$\times$10$\^$4/) over a temperature range of 10∼90$\^{C}$. With increasing the operating temperature, the relative ratio of flux became high. All the membranes had good chemical stability. Copoly(amide-imide) membranes having various Permeation properties could be obtained. Further, it was proved that the membrane performances could be determined from the preparation conditions as well as various operating conditions.

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Numerical Analysis on the Performance Prediction of a Centrifugal Compressor with Relative Positions of Tandem Diffuser Rows (탠덤 디퓨저의 상대 위치에 따른 원심압축기 성능 예측)

  • Noh, Jun-Gu;Kim, Jin-han
    • The KSFM Journal of Fluid Machinery
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    • v.7 no.2 s.23
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    • pp.27-34
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    • 2004
  • The performance of a centrifugal compressor composed of an impeller, tandem diffuser rows and axial guide vanes has been predicted numerically and compared with available experimental results on its design rotational speed. The pitchwise-averaged mixing plane method was employed for the boundaries between rotor and stator to obtain steady state solutions. The overall characteristics showed difference according to the relative positions of tandem diffuser rows while the characteristics of impeller showed almost identical result. The numerical results agree with the measured data in respect of their tendency. It turned out that $0\%$ of relative positions is the worst case in terms of static pressure recovery and efficiency. According to the experimental results, some pressure fluctuations and malfunction of the compressor were observed for $75\%$ case. However, this numerical calculation using mixing plane method did not capture any of those phenomena. Thus, unsteady flow calculation should be performed to investigate the stability of the compressor caused by different diffuser configuration.

Preparation and Thermal Behavior of Monodispersed $Al_2O_3-TiO_2$ Powder Synthesized by Alkoxide Method

  • Song, Yong-Won;Kim, Gyun-Joong;Park, Sang-Heul
    • The Korean Journal of Ceramics
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    • v.1 no.3
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    • pp.137-142
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    • 1995
  • Monodispersed $Al_2O_3-TiO_2$ Powder was prepared by metal-alkoxide hydrolsis. A homogeneous nucleation/growth occurred in the solutions containing ethanol, butanol and acetonitrile, and resulted in spherical, submicrometer-sized powder. The titania and the alumina crystals were formed at $800^{\circ}C$ and $1000^{\circ}C$, respectively. These crystala were subsequently reacted each other beyond $1320^{\circ}C$ and formed $Al_2TiO_5$. The relative densities of sintered bodies prepared with as-received powder were examined at the temperature range of 1300-$1500^{\circ}C$ and they were about 79% at $1300^{\circ}C$. The formation of aluminum titanata decreased the relative density at the temperature range of 1300-$1450^{\circ}C$, and at above $1450^{\circ}C$, the relative density started to increase again. It was observed that $\alpha-Al_2O_3$-doped aluminum titanate was more stable than pure aluminum titante at $1200^{\circ}C$.

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Development of an Auto Dilution Unit of Substrate Solutionfor a Flow Injection Type Biosensor (흐름주입식 바이오센서용 기질용액 자동희석 장치 개발)

  • Song, D.B.;Jung, H.S.;Jung, D.H.;Kim, S.T.
    • Journal of Biosystems Engineering
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    • v.31 no.5 s.118
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    • pp.443-448
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    • 2006
  • For development of an on-line monitoring unit of fermentation process, an auto dilution unit based on traditional chemical and biological analytical method was developed and the performance was evaluated. The dilution unit was constructed with two syringe pumps and flow direction change valves and fully automated. Total delivery volume of two pumps using distilled water was measured to confirm the operating stability And diluted concentrations of three substrate solutions (glucose, lactic acid, ethanol) were compared with a standard method with a high performance liquid chromatograph (glucose, lactic acid) and gas chromatograph (ethanol). Relative error values of total delivery volume of the pumps were below 3% and standard deviation values were 0.003 (n=5). Relative error values of diluted concentration of the dilution unit measurements were below 2% with 1/10 of dilution ratio and 70, $80{\mu}{\ell}$ of sample volume conditions for glucose and lactic acid, 1/30 of dilution ratio and $70{\mu}{\ell}$ of sample volume conditions for ethanol, respectively. In case of the ethanol, cause of the evaporative characteristics, the relative error values showed over 5% whole experimental conditions.

A Study on the Community Characteristics and Changes of Benthic Macroinvertebrates in the Conservation Area of the Shinbulsan Wetland (신불산 고산습지 보호지역 저서성 대형무척추동물의 군집특성 및 변화상 연구)

  • Hong, Sung-Jin;Cheong, Seon-Woo
    • Journal of Environmental Science International
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    • v.29 no.11
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    • pp.1079-1088
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    • 2020
  • The Shinbulsan wetland, located in Yangsan-si, Gyeongsangnam-do, South Korea, was designated as a conservation area in 2004. The area was monitored from 2015 to 2019 to investigate the community characteristics and changes of benthic macroinvertebrates. Between 2015 and 2016, several insects of the orders Ephemeroptera, Odonata, and Hemiptera were identified, but their numbers decreased significantly in 2017 and 2018 following the loss and recovery of the moor owing to drought. During this period, there were relatively more insects of the order Diptera. Within this order, three functional feeding groups, gathering-collectors, plant-piercers, and predators were investigated. Predator species were the most abundant (83.3%), whereas gathering-collectors accounted for the largest proportion of individual insects (50.5%). Between 2015 and 2016, when the moors were stable, groups I and III had the highest community stability. After 2017, when the moors had dried up, group III effectively disappeared because of its lower relative resistance and resilience, and only taxa belonging to group I remained. The results of this study indicate that benthic macroinvertebrates that adapt early during moor formation inhabit the Shinbulsan wetland.

Chaotic phenomena in the organic solar cell under the impact of small particles

  • Jing, Pan;Zhe, Jia;Guanghua, Zhang
    • Steel and Composite Structures
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    • v.46 no.1
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    • pp.15-31
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    • 2023
  • Organic solar cells utilized natural polymers to convert solar energy to electricity. The demands for green energy production and less disposal of toxic materials make them one of the interesting candidates for replacing conventional solar cells. However, the different aspects of their properties including mechanical strength and stability are not well recognized. Therefore, in the present study, we aim to explore the chaotic responses of these organic solar cells. In doing so, a specific type of organic solar cell constructed from layers of material with different thicknesses is considered to obtain vibrational and chaotic responses under different boundaries and initial conditions. A square plate structure is examined with first-order shear deformation theory to acquire the displacement field in the laminated structure. The bounding between different layers is considered to be perfect with no sliding and separation. On the other hand, nonlocal elasticity theory is engaged in incorporating the structural effects of the organic material into calculations. Hamilton's principle is adopted to obtain governing equations with regard to boundary conditions and mechanical loadings. The extracted equations of motion were solved using the perturbation method and differential quadrature approach. The results demonstrated the significant effect of relative glass layer thickness on the chaotic behavior of the structure with higher relative thickness leading to less chaotic responses. Moreover, a comprehensive parameter study is presented to examine the effects of nonlocality and relative thicknesses on the natural frequency of square organic solar cell structure.