• Title/Summary/Keyword: Structural Conversion

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Molecular Dynamics Simulation Study of Lipase-catalyzed Esterification of Structural Butanol Isomers in Supercritical Carbon Dioxide (초임계 이산화탄소에서 리파아제-효소를 이용한 부탄올 구조이성질체의 에스테르화 반응의 분자 동역학 연구)

  • Kwon, Cheong-Hoon;Jeong, Jeong-Yeong;Song, Kwang Ho;Kim, Seon Wook;Kang, Jeong-Won
    • Applied Chemistry for Engineering
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    • v.18 no.6
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    • pp.643-649
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    • 2007
  • Lipase-catalyzed esterification of structural butanol isomers and n-butyric acid was investigated in supercritical carbon dioxide. The experiments were performed in a high pressure cell for 5 hrs with a stirring rate of 150 rpm at 323.15 K and 130 bar. The Candida Antarctica lipase B (CALB) was used in whole system as a catalyst. The experimental results were analyzed by GC-FID using a INNOWax capillary column. The conversion yield and the tendency of the esterification in supercritical carbon dioxide were compared with estimated results by molecular dynamics simulation. Based on the Ping-Pong Bi-Bi mechanism with competitive inhibition, each step of the reaction was optimized; using this result the transition state was predicted. Conformational preference of isomers was also analyzed using molecular dynamics simulations. This kind of approach will be further extended to the prediction of enzyme-catalyzed reactions using computers.

Synthesis of Borosilicate Zeotypes by Steam-assisted Conversion Method (수증기 쪼임법에 의한 제올라이트형 보로실리케이트 제조방법)

  • Mansour, R.;Lafjah, M.;Djafri, F.;Bengueddach, A.
    • Journal of the Korean Chemical Society
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    • v.51 no.2
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    • pp.178-185
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    • 2007
  • Intermediate pentasil borosilicate zeolite-like materials have been crystallized by a novel method named steam-assisted conversion, which involves vapor-phase transport of water. Indeed, amorphous powders obtained by drying Na2O.SiO2.B2O3.TBA2O gels of various compositions using different boron sources are transformed into crystalline borosilicate zeolite belonging to pentasil family structure by contact with vapors of water under hydrothermal conditions. Using a variant of this method, a new material which has an intermediate structure of MFI/MEL in the ratio 90:10 was crystallized. The results show that steam and sufficiently high pH in the reacting hydrous solid are necessary for the crystallization to proceed. Characterization of the products shows some specific structural aspects which may have its unique catalytic properties. X-ray diffraction patterns of these microporous crystalline borosilicates are subjected to investigation, then, it is shown that the product structure has good crystallinity and is interpreted in terms of regular stacking of pentasil layers correlated by inversion centers (MFI structure) but interrupted by faults consisting of mirror-related layers (MEL structure). The products are also characterized by nitrogen adsorption at 77 K that shows higher microporous volume (0.160 cc/g) than that of pure MFI phase (0.119 cc/g). The obtained materials revealed high surface area (~600 m2/g). The infrared spectrum reveals the presence of an absorption band at 900.75 cm-1 indicating the incorporation of boron in tetrahedral sites in the silicate matrix of the crystalline phase.

Remarkable impact of amino acids on ginsenoside transformation from fresh ginseng to red ginseng

  • Liu, Zhi;Wen, Xin;Wang, Chong-Zhi;Li, Wei;Huang, Wei-Hua;Xia, Juan;Ruan, Chang-Chun;Yuan, Chun-Su
    • Journal of Ginseng Research
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    • v.44 no.3
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    • pp.424-434
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    • 2020
  • Background: Amino acids are one of the major constituents in Panax ginseng, including neutral amino acid, acidic amino acid, and basic amino acid. However, whether these amino acids play a role in ginsenoside conversion during the steaming process has not yet been elucidated. Methods: In the present study, to elucidate the role of amino acids in ginsenoside transformation from fresh ginseng to red ginseng, an amino acids impregnation pretreatment was applied during the steaming process at 120℃. Acidic glutamic acid and basic arginine were used for the acid impregnation treatment during the root steaming. The ginsenosides contents, pH, browning intensity, and free amino acids contents in untreated and amino acid-treated P. ginseng samples were determined. Results: After 2 h of steaming, the concentration of less polar ginsenosides in glutamic acid-treated P. ginseng was significantly higher than that in untreated P. ginseng during the steaming process. However, the less polar ginsenosides in arginine-treated P. ginseng increased slightly. Meanwhile, free amino acids contents in fresh P. ginseng, glutamic acid-treated P. ginseng, and arginine-treated P. ginseng significantly decreased during steaming from 0 to 2h. The pH also decreased in P. ginseng samples at high temperatures. The pH decrease in red ginseng was closely related to the decrease in basic amino acids levels during the steaming process. Conclusion: Amino acids can remarkably affect the acidity of P. ginseng sample by altering the pH value. They were the main influential factors for the ginsenoside transformation. These results are useful in elucidating why and how steaming induces the structural change of ginsenoside inP. ginseng and also provides an effective and green approach to regulate the ginsenoside conversion using amino acids during the steaming process.

Estimation of Displacement Responses Using the Wavelet Decomposition Signal (웨이블릿 분해신호를 이용한 변위응답의 추정)

  • Jung, Beom-Seok;Kim, Nam-Sik;Kook, Seung-Kyu
    • Journal of the Korea Concrete Institute
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    • v.18 no.3 s.93
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    • pp.347-354
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    • 2006
  • In this paper we have attempted to bring the wavelet transform theory to the dynamic response conversion algorithm. This algorithm is proposed for the problem of estimating the displacement data by defining the transformed responses. In this algerian, the displacement response can be obtained from the measured acceleration records by integration without requiring the knowledge of the initial velocity and displacement information. The advantage of the wavelet transform over either a pure spectral or temporal decomposition of the signal is that the pertinent signals features can be characterized in the time-frequency plane. In the response conversion procedure using the wavelet decomposition signals, not only the static component can be extracted, but also the dynamic displacement component can be separated by the structural mode from the identified displacement response. The applicability of the technique is tested by an example problem using the real bridge's superstructure under several cases of moving load. If the reliability of the identified responses is ensured, it is expected that the proposed method for estimating the impact factor can be useful in the bridge's dynamic test. This method can be useful in those practical cases when the direct measurement of the displacement is difficult as in the dynamic studies of huge structure.

Enhanced Light Harvesting by Fast Charge Collection Using the ITO Nanowire Arrays in Solid State Dye-sensitized Solar Cells

  • Han, Gill Sang;Yu, Jin Sun;Jung, Hyun Suk
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.463-463
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    • 2014
  • Dye-sensitized solar cells (DSSCs) have generated a strong interest in the development of solid-state devices owing to their low cost and simple preparation procedures. Effort has been devoted to the study of electrolytes that allow light-to-electrical power conversion for DSSC applications. Several attempts have been made to substitute the liquid electrolyte in the original solar cells by using (2,2',7,7'-tetrakis (N,N-di-p-methoxyphenylamine)-9-9'-spirobi-fluorene (spiro-OMeTAD) that act as hole conductor [1]. Although efficiencies above 3% have been reached by several groups, here the major challenging is limited photoelectrode thickness ($2{\mu}m$), which is very low due to electron diffusion length (Ln) for spiro-OMeTAD ($4.4{\mu}m$) [2]. In principle, the $TiO_2$ layer can be thicker than had been thought previously. This has important implications for the design of high-efficiency solid-state DSSCs. In the present study, we have fabricated 3-D Transparent Conducting Oxide (TCO) by growing tin-doped indium oxide (ITO) nanowire (NWs) arrays via a vapor transport method [3] and mesoporous $TiO_2$ nanoparticle (NP)-based photoelectrodes were prepared using doctor blade method. Finally optimized light-harvesting solid-state DSSCs is made using 3-D TCO where electron life time is controlled the recombination rate through fast charge collection and also ITO NWs length can be controlled in the range of over $2{\mu}m$ and has been characterized using field emission scanning electron microscopy (FE-SEM). Structural analyses by high-resolution transmission electron microscopy (HRTEM) and X-Ray diffraction (XRD) results reveal that the ITO NWs formed single crystal oriented [100] direction. Also to compare the charge collection properties of conventional NPs based solid-state DSSCs with ITO NWs based solid-state DSSCs, we have studied intensity modulated photovoltage spectroscopy (IMVS), intensity modulated photocurrent spectroscopy (IMPS) and transient open circuit voltages. As a result, above $4{\mu}m$ thick ITO NWs based photoelectrodes with Z907 dye shown the best performing device, exhibiting a short-circuit current density of 7.21 mA cm-2 under simulated solar emission of 100 mW cm-2 associated with an overall power conversion efficiency of 2.80 %. Finally, we achieved the efficiency of 7.5% by applying a CH3NH3PbI3 perovskite sensitizer.

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Thermal Deactivation of Plate-type V2O5-WO3/TiO2 SCR Catalyst (Plate-type V2O5-WO3/TiO2 SCR 촉매의 열적 비활성화 특성)

  • Cha, Jin-Sun;Park, Jin-Woo;Jeong, Bora;Kim, Hong-Dae;Park, Sam-Sik;Shin, Min-Chul
    • Applied Chemistry for Engineering
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    • v.28 no.5
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    • pp.576-580
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    • 2017
  • In the present paper, the thermal deactivation characteristics of plate-type commercial $V_2O_5-WO_3/TiO_2$ SCR catalyst were investigated. For this purpose, the plate-type catalyst was calcined at different temperatures ranging from $500^{\circ}C$ to $800^{\circ}C$ for 3 hours. Structural and morphological changes were characterized byXRD, specific surface area, porosity, SEM-EDS and also NOx conversion with ammonia according to the calcine temperature. The NOx conversion decreased with increasing calcine temperature, especially when the catalysts were calcined at temperatures above $700^{\circ}C$. This is because the crystal phase of $TiO_2$ changed from anatase to rutile, and the $TiO_2$ grain growth and $CaWO_4$ crystal phase were formed, which reduced the specific surface area and pore volume. In addition, $V_2O_5$, which is a catalytically active material, was sublimated or vaporized over $700^{\circ}C$, and a metal mesh used as a support of the catalyst occurred intergranular corrosion and oxidation due to the formation of Cr carbide.

Variation of Electronic and Magnetic: Properties in Oxygen-deficient TiO2-δ Thin Films by Fe Doping (산소 결핍된 TiO2-δ 박막의 철 도핑에 의한 전기적, 자기적 특성 변화)

  • Park, Young-Ran;Kim, Kwang-Joo;Park, Jae-Yun;Ahn, Geun-Young;Kim, Chul-Sung
    • Journal of the Korean Magnetics Society
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    • v.16 no.1
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    • pp.45-50
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    • 2006
  • Oxygen-deficient anatase and rutile titanium dioxide $(TiO_{2-\delta})$ thin films were prepared by a sol-gel method and their structural, electronic, and magnetic properties were investigated. Both anatase and rutile $TiO_{2-\delta}:Fe$ Fe films exhibited ferromagnetism at room temperature for a limited range of Fe doping. For the same amount of Fe doping, the anatase sample exhibited a higher magnetic moment than the rutile one. Result of conversion electron Mossbauer spectroscopy measurements indicates that $Fe^{3+}$ ions substituting the octahedral $Ti^{4+}$ sites mainly contribute to the room-temperature ferromagnetism. Some of the anatase $TiO_{2-\delta}:Fe$ films exhibited p-type character but the observed feromagnetism turns out to be independent of the hole concentration. The room-temperature ferromagnetism can be explained in terms of a direct ferromagnetic coupling between two neighboring $Fe^{3+}$ ions via an electron trapped in oxygen vacancy in $TiO_{2-\delta}:Fe$.

Development of Casting Furnace for Directional Solidification Ingot (잉곳의 방향성 응고를 위한 주조 로 개발)

  • Ju, Jin-Young;Lee, Seung-Jun;Baek, Ha-Ni;Oh, Hun;Cho, Hyun-Seob;Lee, Choong-Hun
    • Journal of the Korea Academia-Industrial cooperation Society
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    • v.13 no.2
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    • pp.808-816
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    • 2012
  • This paper is the study for the directional solidification of the ingot through the thermal analysis simulation and structural change of casting furnace. With the results of thermal analysis simulation, the silicon as a whole has reached the melting temperature as the retention time 80 min. The best cooling conditions showed at the upper cooling temperature $1,400^{\circ}C$ and cooling time 60min. The fabricated wafers showed the superior etching result at the grain boundary than that of existing commercial wafers. The FTIR measurements of oxygen and carbon impurities were not in the critical value for solar conversion efficiency. The NAA analysis of metal impurities were also detected the total number of 18 different metals, but the concentration distribution showed no significant positional deviations in the same position from the top to the bottom.

Influence of Service Quality and Trust on Customer Satisfaction in Judicial Agents's Service (서비스 품질과 신뢰가 고객만족에 미치는 영향 -법무사의 법률서비스를 중심으로-)

  • Eom, Heeyeol;Lee, Sungho;Kim, Chesoong
    • Journal of Korean Society for Quality Management
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    • v.40 no.4
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    • pp.513-530
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    • 2012
  • Purpose: The requirement for legal services is going up by modern people living in the era of complexity and variety who want to resolve legal conflicts between individuals and improve their personal rights. Methods: In this study, we used both literature and empirical researches to achieve our goals. In literature research, concept of service quality, method of measuring service quality, and dimension of service quality were explored, relationship among service quality, customer satisfaction, and customer loyalty and hypothesis was made based on the above, and tested. To test the conceptual framework, structural equation modeling (SEM) has been used to analyze the data collected from 252 customers of Judicial Agents's Service. Results: This result is not consistent with that of advanced study; it was found that service has significant influence on customer trust, and the trust also has significant influence on customer satisfaction and loyalty. Conclusion: This study has limitations in terms of restricted service sectors and measuring methods. For this reason, the followings are needed to be considered for interpretation and generalization of the study results. We believe that further studies are needed to investigate other service areas as well as legal service at the same time, and study target which is limited to Gangwon Province needs to be expanded for more accurate investigation. In addition, in-depth follow-up study should be proceeded considering variables such as customer value, conversion cost, and image of service providers.

Job-related Difficulties of Charge Nurses - Applied Parse's Human Becoming Research Method - (주임간호사가 경험하는 직무와 관련된 어려움 - Parse의 인간되어감 연구방법 적용 -)

  • Lee, Gyounghee;Kim, Junghee;Lee, Younghee;Lee, Miyoung;Lee, Okja;Im, Sookbin
    • Journal of Korean Clinical Nursing Research
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    • v.20 no.3
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    • pp.359-371
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    • 2014
  • Purpose: This study was done to identify the core concepts and structure of difficult experiences of charge nurses in general hospitals. Methods: Data were collected from August 1 to September 5, 2014. Participants were 10 nurses from general hospitals in D and S cities. Parse research method was applied to examine lived experiences of the participants. The procedure of study was based on dialogical engagement and data were analyzed by extraction-synthesis and interpreted heuristically. The research question was "Would you tell me about your difficult experiences as a charge nurse?" Results: Job-related difficulties of the charge nurses were conflicts due to ineffective communication, heavy workload, not feeling respected, role conflict, and struggling to overcome difficulties with sense of responsibility to the work. The conceptual integration was: to be in the process of being originated and transformed through connecting-separating and enabling-limiting with valuing. Conclusion: Structural conversion of these concepts reveals that charge nurses suffer from the job-related difficulties identified in this study, but they endure to proceed with a sense of mission. It is suggested that supportive interventions should be made to let charge nurses express their feelings, identify their needs, and develop self-care or coping skills for themselves.