• 제목/요약/키워드: Ionic liquid model

검색결과 20건 처리시간 0.026초

Effects of Structural Difference of Ionic Liquids on the Catalysis of Horseradish Peroxidase

  • Hong, Eun-Sik;Park, Jung-Hee;Yoo, Ik-Keun;Ryu, Keun-Garp
    • Journal of Microbiology and Biotechnology
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    • 제19권7호
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    • pp.713-717
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    • 2009
  • The dependence of the catalytic properties of horseradish peroxidase on the structural changes of ionic liquids was investigated with two water-miscible ionic liquids, N-butyl-3methypyridinium tetraftuoroborate ([$BMP_y$][$BF_4$]) and 1-butyl-3-methylimidazolium methylsulfate ([BMIM][$MeSO_4$]), each of which shares an anion ($BF_4^-$) or a cation ($BMIM^+$) with 1-butyl-3-methylimidazolium tetraftuoroborate ([BMIM][$BF_4$]), respectively. The oxidation of guaiacol (2-methoxyphenol) with $H_2O_2$was used as a model reaction. In order to minimize the effect of solution viscosity on the kinetic constants of the enzymatic catalysis, the enzymatic reactions for the kinetic study were performed in water-ionic liquid mixtures containing 25% (v/v) ionic liquid at maximum. Similarly to the previously reported results for [BMIM][$BF_4$], as the concentration of [$BMP_y$][$BF_4$] increased, the $K_m$value increased with a decrease in the $k_{cat}$value: the $K_m$value increased markedly from 2.8 mM in 100% water to 12.6 mM in 25% (v/v) ionic liquid, indicating that ionic liquid significantly weakens the binding affinity of guaiacol to the enzyme. On the contrary, [BMIM][$MeSO_4$] decreased the Km value to 1.4 mM in 25% (v/v) ionic liquid. [BMIM][$MeSO_4$] also decreased $k_{cat}$more than 3-folds [from 13.8 $s^{-1}$in 100% water to 4.1 $s^{-1}$in 25% (v/v) ionic liquid]. These results indicate that the ionic liquids interact with the enzyme at the molecular level as well as at a macroscopic thermodynamic scale. Specifically, the anionic component of the ionic liquids influenced the catalysis of horseradish peroxidase in different ways.

이온성액체를 이용한 이소부탄 알킬레이션 반응성능에 대한 예측 (Prediction of Reaction Performance of Isobutane Alkylation Using Ionic Liquid)

  • 김수정;유계상
    • 공업화학
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    • 제26권3호
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    • pp.347-350
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    • 2015
  • 본 논문에서는 친환경 촉매 중 하나인 이온성액체를 이용한 이소부탄 알킬레이션 반응에 대해서 연구하였다. 산성 이온성액체 중 하나인 1-Octyl-3-methylimidazolium-bromide-aluminum chloride를 촉매로 사용하였다. 최적의 반응조건을 규명하기 위하여 액체공간속도, 반응온도 및 이온성액체의 조성에 따른 반응성능에 대하여 조사하였다. 일정한 실험 조건에서 반응온도의 경우 $80^{\circ}C$에서 최적의 반응성능을 보였고 이온성액체의 조성은 음이온 비가 0.56인 경우 우수한 반응특성을 보였다. 또한 반응조건에 따른 생성물의 수율을 예측할 수 있는 모델식을 통계학적 접근을 통해 완성하였다.

Deep Desulfurization of Fuels by Heteropolyanion-Based Ionic Liquid

  • Li, Jinlei;Hu, Bing;Hu, Chuanqun
    • Bulletin of the Korean Chemical Society
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    • 제34권1호
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    • pp.225-230
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    • 2013
  • A new heteropolyanion-based ionic ($[Hmim]_5PMo_{10}V_2O_{40}$) was synthesized by the reaction of molybdovanadophosphoric acid ($H_5PMo_{10}O_{40}$) with N-methylimidazole. [$[Hmim]_5PMo_{10}V_2O_{40}$ showed a high catalytic activity in the oxidative desulfurization of sulfur-containing compounds in 1-methylimidazolium tetrafluoroborate ($[Hmim]BF_4$) ionic liquid using 30% aqueous $H_2O_2$ as the oxidant. The catalytic system was of high activity, simplified workup and flexible recyclability. The catalytic oxidation reactivity of sulfur-containing compounds decreased in the order dibenzothiophene (DBT) > 4,6-dimethyldibenzothiophene (4,6-DMDBT) > benzothiophene (BT). The influences of various parameters including reaction time (t) and temperature (T), catalyst dosage, and oxidant to sulfur molar ratio n(O)/n(S) on the desulfurization of model oil were investigated in details. 99.1% of DBT conversion in the model oil was achieved at atmospheric pressure under the optimal conditions: n(O)/n(S) = 4:1, $60^{\circ}C$, 100 min and molar ratio of catalyst to sulfur of 0.062. The ionic liquid can be recycled six times without significant decrease in activity.

Thermodynamic Assessment of the $ZrO_2-TiO_2$ System

  • Park, Jeong-Ho;Ping Liang;Seifert, Hans-Jurgen;Fritz Aldinger;Koo, Bon-Keup;Kim, Ho-Gi
    • The Korean Journal of Ceramics
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    • 제7권1호
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    • pp.11-15
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    • 2001
  • A thermodynamic assessment for the ZrO$_2$-TiO$_2$ system has been conducted. An optimal thermodynamic data set for this system is evaluated by the CALPHAD(CALculation of PHAse Diagram) method applied to experimental phase diagram and thermodynamic data. The liquid is described by ionic liquid model with two sublattices. The solubilities of the solid phases, tetragonal ZrO$_2$ and TiO$_2$(rutile), were described by subregular substitutional model with one sublattice. Two compounds, ZrTiO$_4$ and ZrTi$_2$O$_6$, are modeled as stoichiometric compounds.

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Ionic polymer-metal composite as energy harvesters

  • Tiwari, Rashi;Kim, Kwang J.;Kim, Sang-Mun
    • Smart Structures and Systems
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    • 제4권5호
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    • pp.549-563
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    • 2008
  • The ability of an electroactive polymer, IPMC (Ionic Polymer Metal Composites,) to produce electric charge under mechanical deformations may be exploited for the development of next generation of energy harvesters. Two different electrode types (gold and platinum) were employed for the experiments. The sample was tested under dynamic conditions, produced through programmed shaking. In order to evaluate the potential of IPMC for dry condition, these samples were treated with ionic liquid. Three modes of mechanical deformations (bending, tension and shear) were analyzed. Experimental results clearly indicate that IPMCs are attractive applicants for energy harvesting, with inherent advantages like flexibility, low cost, negligible maintenance and virtually infinite longevity. Besides, preliminary energy harvesting model of IPMC has been formulated based upon the work of previous investigators (Newbury 2002, Newbury and Leo 2002, Lee, et al. 2005, Konyo, et al. 2004) and the simulation results reciprocate experimental results within acceptable error.

Studies of Lithium Diffusivity of Silicon-Based Film Electrodes for Rechargeable Lithium Batteries

  • Nguyen, Cao Cuong;Song, Seung-Wan
    • Journal of Electrochemical Science and Technology
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    • 제4권3호
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    • pp.108-112
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    • 2013
  • Lithium diffusivity of the silicon (Si)-based materials of Si-Cu and $SiO_x$ (x = 0.4, 0.85) with improved interfacial stability to electrolyte have been determined, using variable rate cyclic voltammetry with film model electrodes. Lithium diffusivity is found to depend on the intrinsic properties of anode material and electrolyte; the fraction of oxygen for $SiO_x$ (x = 0.4, 0.85), which is directly related to electrical conductivity, and the electrolyte type with different ionic conductivity and viscosity, carbonate-based liquid electrolyte or ionic liquid-based electrolyte, affect the lithium diffusivity.

고정화된 이온성 액체 촉매를 이용한 디메틸카보네이트 합성 반응에 대한 속도론적 고찰 (A Kinetic Study on the Synthesis of Dimethylcarbonate by Using Immobilized Ionic Liquid Catalyst)

  • 김동우;김동규;김철웅;고재천;박대원
    • Korean Chemical Engineering Research
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    • 제48권3호
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    • pp.332-336
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    • 2010
  • 이미다졸염 형태의 이온성 액체를 구조유도체를 사용하지 않고 솔-젤 법으로 무정형 실리카에 담지시켜 고정화된 이온성 액체 촉매를 제조하였다. 이 촉매를 에틸렌카보네이트와 메탄올과의 에스테르 교환반응에 의한 디메틸카보네이트(DMC)의 합성 반응에 사용한 결과 우수한 촉매 활성을 나타내었다. DMC 합성 반응을 두 단계의 반응식으로 가정한 모델을 설정하여 반응온도와 촉매량을 변화시켜 실험한 결과와 비교한 속도론적 연구에서 실험 결과가 반응모델에 잘 일치하는 것을 알 수 있었다. 이로부터 계산한 유사 활성화 에너지 값은 67.4 kJ/mol 이었다.

Thermodynamic Assessment of the PbO-ZrO2 System

  • Koo, Bon-Keup;Ping Liang;Hans Jiirgen Seifert;Fritz Aldinger
    • The Korean Journal of Ceramics
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    • 제5권3호
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    • pp.205-210
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    • 1999
  • The thermodynamic properties and phase diagram of the$ PbO-ZrO_2$ system have been critically assessed using the Thermo-Calc program. Excess Gibbs energies were expressed by Redlich-Kister polynomials for the solid phases, by the two-sublattice ionic liquid model for the liquid phase and by the compound energy model for the solid solution phase. All solid phases were treated as stoichimetric compounds.

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Development of New Processes for the Decommissioning Decontamination and for Treatment and Disposal of the Secondary Low- and Intermediate-Level Radioactive Waste

  • John, Jan;Bartl, Pavel;Cubova, Katerina;Nemec, Mojmir;Semelova, Miroslava;Sebesta, Ferdinand;Sobova, Tereza;Sul'akova, Jana;Vetesnik, Ales;Vopalka, Dusan
    • 방사성폐기물학회지
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    • 제19권1호
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    • pp.9-27
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    • 2021
  • As an example of research activities in decontamination for decommissioning, new data are presented on the options for corrosion layer dissolution during the decommissioning decontamination, or persulfate regeneration for decontamination solutions re-use. For the management of spent decontamination solutions, new method based on solvent extraction of radionuclides into ionic liquid followed by electrodeposition of the radionuclides has been developed. Fields of applications of composite inorganic-organic absorbers or solid extractants with polyacrylonitrile (PAN) binding matrix for the treatment of liquid radioactive waste are reviewed; a method for americium separation from the boric acid containing NPP evaporator concentrates based on the TODGA-PAN material is discussed in more detail. Performance of a model of radionuclide transport, developed and implemented within the GoldSim programming environment, for the safety studies of the LLW/ILW repository is demonstrated on the specific case of the Richard repository (Czech Republic). Continuation and even broadening of these activities are expected in connection with the approaching end of the lifespan of the first blocks of the Czech NPPs.

이온성 액체의 황화수소의 포집을 위한 스크리닝 기법의 활용 (Application of Screening Technology for Capture of Hydrogen Sulfide Using Ionic Liquids)

  • 한상일;이봉섭
    • 산업기술연구
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    • 제39권1호
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    • pp.41-45
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    • 2019
  • Hydrogen sulfide ($H_2S$) is mainly produced along with methane and hydrocarbons in many gas fields as well as hydrodesulfurization processes of crude oils containing sulfur compounds and the emission of $H_2S$ has a considerable effect on both environmental problem and human health aspects due to formation of, e.g. acid rain and smog. In recent years, ionic liquids (ILs) have been proposed as the most promising solvents for $CO_2$ and hazardous pollutants capture, such as $H_2S$ and sulfur dioxide ($SO_2$). In this work, we demonstrate the use of the predictive COSMO-SAC model for the prediction of Henry's law constant of $H_2S$ in ILs. Furthermore, the method is used to screen for potential IL candidates for $H_2S$ capture from a set of 2,624 ILs formed from 82 cations and 32 anions. The effects of cation on the Henry's law constant of $H_2S$ such as (i) the variation of the alkyl chain length on cation, (ii) the substituent of methyl group ($-CH_3$) for H in C(2) position and (iii) the change of ring structure for cation family are clearly predicted by COSMO-SAC model.