• Title/Summary/Keyword: Chemical reaction optimization

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Efficient Enantioselective Synthesis of (R)-[3,5-Bis(trifluoromethyl)phenyl] Ethanol by Leifsonia xyli CCTCC M 2010241 Using Isopropanol as Co- Substrate

  • Ouyang, Qi;Wang, Pu;Huang, Jin;Cai, Jinbo;He, Junyao
    • Journal of Microbiology and Biotechnology
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    • v.23 no.3
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    • pp.343-350
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    • 2013
  • (R)-[3,5-Bis(trifluoromethyl)phenyl] ethanol is a key chiral intermediate for the synthesis of aprepitant. In this paper, an efficient synthetic process for (R)-[3,5- bis(trifluoromethyl)phenyl] ethanol was developed via the asymmetric reduction of 3,5-bis(trifluoromethyl) acetophenone, catalyzed by Leifsonia xyli CCTCC M 2010241 cells using isopropanol as the co-substrate for cofactor recycling. Firstly, the substrate and product solubility and cell membrane permeability of biocatalysts were evaluated with different co-substrate additions into the reaction system, in which isopropanol manifested as the best hydrogen donor of coupled NADH regeneration during the bioreduction of 3,5-bis(trifluoromethyl) acetophenone. Subsequently, the optimization of parameters for the bioreduction were undertaken to improve the effectiveness of the process. The determined efficient reaction system contained 200mM of 3,5-bis(trifluoromethyl) acetophenone, 20% (v/v) of isopropanol, and 300 g/l of wet cells. The bioreduction was executed at $30^{\circ}C$ and 200 rpm for 30 h, and 91.8% of product yield with 99.9% of enantiometric excess (e.e.) was obtained. The established bioreduction reaction system could tolerate higher substrate concentrations of 3,5- bis(trifluoromethyl) acetophenone, and afforded a satisfactory yield and excellent product e.e. for the desired (R)-chiral alcohol, thus providing an alternative to the chemical synthesis of (R)-[3,5-bis(trifluoromethyl)phenyl] ethanol.

Optimization of coagulant dosing process in water purification system using neural network (신경회로망을 이용한 상수처리시스템의 응집제 주입공정 최적화)

  • Nam, Ui-Seok;Park, Jong-Jin;Jang, Seok-Ho;Cha, Sang-Yeop;U, Gwang-Bang;Lee, Bong-Guk;Han, Tae-Hwan;Go, Taek-Beom
    • Journal of Institute of Control, Robotics and Systems
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    • v.3 no.6
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    • pp.644-651
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    • 1997
  • In the water purification plant, chemicals are injected for quick purification of raw water. It is clear that the amount of chemicals intrinsically depends on water quality such as turbidity, temperature, pH and alkalinity. However, the process of chemical reaction to improve water quality (e.g., turbidity) by chemicals is not yet fully clarified nor quantified. The feedback signal in the process of coagulant dosage, which should be measured (through the sensor of the plant) to compute the appropriate amount of chemicals, is also not available. Most traditional methods focus on judging the conditions of purifying reaction and determine the amounts of chemicals through manual operation of field experts using Jar-test data. In this paper, a systematic control strategy is proposed to derive the optimum dosage of coagulant, PAC(Polymerized Aluminium Chloride), using Jar-test results. A neural network model is developed for coagulant dosing and purifying process by means of six input variables (turbidity, temperature, pH, alkalinity of raw water, PAC feed rate, turbidity in flocculation) and one output variable, while considering the relationships to the reaction of coagulation and flocculation. The model is utilized to derive the optimum coagulant dosage (in the sense of minimizing turbidity of water in flocculator). The ability of the proposed control scheme validated through the field test has proved to be of considerable practical value.

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Preparation of Waste Cooking Oil-based Biodiesel Using Microwave Energy: Optimization by Box-Behnken Design Model (마이크로웨이브 에너지를 이용한 폐식용유 원료 바이오디젤의 제조: Box-Behnken 설계를 이용한 최적화)

  • Lee, Seung Bum;Jang, Hyun Sik;Yoo, Bong-Ho
    • Applied Chemistry for Engineering
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    • v.29 no.6
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    • pp.746-752
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    • 2018
  • In this study, an optimized process for the waste cooking oil based biodiesel production using microwave energy was designed by using Box-Behnken design model. The process variables were chosen as a mole ratio of the methanol to oil, microwave power, and reaction time. Fatty acid methyl ester (FAME) content was then measured. Through the results of basic experiments, the range of optimum operation variables for the Box-Behnken design model, such as the methanol/oil mole ratio and reaction time, were set as between 8 to 10 and between 4 to 6 min, respectively. Ranges of the microwave power were set as from 8 to 12 W/g for 1.30 mg of KOH/g, acid value, while from 10 to 14 W/g for 2.00 mg of KOH/g, acid value. The optimum methanol/oil mole ratio, microwave power, and reaction time were reduced to 7.58, 10.26 W/g, and 5.1 min, respectively, for 1.30 mg KOH/g of acid value. Also, the optimum methanol/oil mole ratio, microwave power, and reaction time were 7.78, 12.18 W/g, and 5.1 min, respectively, for 2.00 mg KOH/g of acid value. Predicted FAME contents were 98.4% and 96.3%, with error rates of less than 0.3%. Therefore, when the optimized process of biodiesel production using microwave energy was applied to the Box-Behnken design model, the low error rate could be obtained.

Emulsification of O/W Emulsion Using Non-ionic Mixed Surfactant: Optimization Using CCD-RSM (비이온성 혼합계면활성제를 이용한 O/W 유화액의 제조 : CCD-RSM을 이용한 최적화)

  • Lee, Seung Bum;Li, Guangzong;Zuo, Chengliang;Hong, In Kwon
    • Applied Chemistry for Engineering
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    • v.30 no.5
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    • pp.606-614
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    • 2019
  • A mixing ratio of the oil in water (O/W) emulsion of palm oil and the non-ionic surfactant (Tween-Span type) possessing different hydrophile-lipophilie balance (HLB) values was evaluated in this work. An optimum condition was determined through analysis of main and interaction effects of each quantitative factor using central composite design model-response surface methodology (CCD-RSM). Quantitative factors used by CCD-RSM were an emulsification time, emulsification speed, HLB value and amount of surfactant. On the other hand, the reaction parameters were the viscosity and mean droplet size of O/W emersion. Optimized conditions obtained from CCD-RSM were the emulsification time of 12.7 min, emulsification speed of 5,551 rpm, HLB value of 8.0 and amount of surfactant of 5.7 wt.%. Ideal experimental results under the optimized experimental condition were the viscosity of 1,551 cP and mean droplet size of 432 nm which satisfy the targeted values. The average error value from our actual experiment for verifying the conclusions was below to 2.5%. Therefore, a high favorable level could be obtained when the CCD-RSM was applied to the optimized palm oil to water emulsification.

Studies on the Development of Iodine Recovery Process with High Yield and Purity from NH4I Solution (NH4I 용액으로부터 고효율/고순도의 요오드 회수 공정개발에 관한 연구)

  • Yoon, Jong Sun;Lim, Seong Bin;Oh, Se Yong
    • Applied Chemistry for Engineering
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    • v.26 no.3
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    • pp.377-380
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    • 2015
  • In this paper, we have investigated the optimization of $I_2$ recovery process from $NH_4I$ solution, which is generated as by-product during the amination reaction of p-diiodobenzene (PDIB) for p-phenylenediamine (PPD) synthesis. The recovered $I_2$ is then recycled as a raw material for PDIB synthesis. We have employed a cation exchange resin to recover $I_2$ from $NH_4I$ sample solution, and determined the breakthrough point and exchange capacity from the breakthrough curve. Furthermore, we have suggested optimum conditions of our $I_2$ recovery process by measuring the purity and yield of recovered $I_2$ with respect to the concentrations of $NH_4I$ and oxidant ($H_2O_2$) solutions, the oxidation time, and the temperature of drying process. Finally, the yield and purity as high as 94.96% and 96.65%, respectively were obtained by reusing the residual solution still containing unrecovered iodide ions.

Optimization of Direct Lysine Decarboxylase Biotransformation for Cadaverine Production with Whole-Cell Biocatalysts at High Lysine Concentration

  • Kim, Hyun Joong;Kim, Yong Hyun;Shin, Ji-Hyun;Bhatia, Shashi Kant;Sathiyanarayanan, Ganesan;Seo, Hyung-Min;Choi, Kwon Young;Yang, Yung-Hun;Park, Kyungmoon
    • Journal of Microbiology and Biotechnology
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    • v.25 no.7
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    • pp.1108-1113
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    • 2015
  • Cadaverine (1,5-diaminopentane) is an important industrial chemical with a wide range of applications. Although there have been many efforts to produce cadaverine through fermentation, there are not many reports of the direct cadaverine production from lysine using biotransformation. Whole-cell reactions were examined using a recombinant Escherichia coli strain overexpressing the E. coli MG1655 cadA gene, and various parameters were investigated for the whole-cell bioconversion of lysine to cadaverine. A high concentration of lysine resulted in the synthesis of pyridoxal-5'-phosphate (PLP) and it was found to be a critical control factor for the biotransformation of lysine to cadaverine. When 0.025 mM PLP and 1.75 M lysine in 500 mM sodium acetate buffer (pH6) were used, consumption of 91% lysine and conversion of about 80% lysine to cadaverine were successfully achieved.

Application of CBD Zinc Sulfide (ZnS) Film to Low Cost Antireflection Coating on Large Area Industrial Silicon Solar Cell

  • U. Gangopadhyay;Kim, Kyung-Hea;S.K. Dhungel;D. Mangalaraj;Park, J.H.;J. Yi
    • Transactions on Electrical and Electronic Materials
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    • v.5 no.1
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    • pp.1-6
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    • 2004
  • Zinc sulfide is a semiconductor with wide band gap and high refractive index and hence promising material to be used as ARC on commercial silicon solar cells. Uniform deposition of zinc sulfide (ZnS) by using chemical bath deposition (CBD) method over a large area of silicon surface is an emerging field of research because ZnS film can be used as a low cost antireflection coating (ARC). The main problem of the CBD bath process is the huge amount of precipitation that occurs during heterogeneous reaction leading to hamper the rate of deposition as well as uniformity and chemical stoichiometry of deposited film. Molar concentration of thiorea plays an important role in varying the percentage of reflectance and refractive index of as-deposited CBD ZnS film. Desirable rate of film deposition (19.6 ${\AA}$ / min), film uniformity (Std. dev. < 1.8), high value of refractive index (2.35), low reflectance (0.655) have been achieved with proper optimization of ZnS bath. Decrease in refractive index of CBD ZnS film due to high temperature treatment in air ambiance has been pointed out in this paper. Solar cells of conversion efficiency 13.8 % have been successfully achieved with a large area (103 mm ${\times}$ 103 mm) mono-crystalline silicon wafers by using CBD ZnS antireflection coating in this modified approach.

Optimization of polyphenol extraction from non-edible parts of Aronia melanocarpa for the development of functional bioconvergence materials (아로니아 비가식 부위로부터 기능성 바이오융복합 소재 개발을 위한 폴리페놀의 추출 공정 최적화)

  • Kim, Hye Rim;Kim, Yeona;In, Man-Jin;Chae, Hee Jeong
    • Journal of the Korea Convergence Society
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    • v.11 no.2
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    • pp.85-91
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    • 2020
  • Polyphenols extraction conditions including extraction solvent, temperature, pH and time were optimized for the development of functional bio-convergence materials using non-edible parts of Aronia melanocarpa including its berry. Water, ethanol, and methanol were used for the extraction of polyphenol from aronia leaves, stem and twigs. Water was selected as an extraction solvent because water gave the highest extraction yields. Among the non-edible parts, aronia leaves had the highest total polyphenol content. The polyphenol extraction conditions from aronia leaves were statistically optimized using a experimental design method: reaction time of 4.5 h, extraction temperature of 79.3℃, and pH 7.2. These optimized extraction conditions could be used for the production of functional bio-material.

Study on the Design Parameters of a Heat Exchange Steam Reformer (HESR) using CFD (전산유체해석을 이용한 열교환형 수증기 개질기의 디자인 파라미터 연구)

  • YANG, CHANUK;LEE, YULHO;PARK, SANGHYUN;YANG, CHOONGMO;PARK, SUNGJIN
    • Journal of Hydrogen and New Energy
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    • v.27 no.1
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    • pp.1-12
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    • 2016
  • In this study, CFD model for a Heat Exchange Steam Reformer (HESR) used for a 10kW SOFC system is developed for the design optimization of the HESR. The model is used to explore the effect of design parameters on the performance of the HESR. In the HESR, heat is delivered from the hot gas channel to the fuel channel to supply the heat required for the fuel reforming. In the fuel channel where the fuel is reformed, thermo-fluid dynamics, heat transfer, and chemical reaction are considered to predict the performance of the reformer. The model is validated with experimental data within 2~3% error. The validated model is used for the parametric study of the HESR design. Channel length, channel diameter, and flow direction are selected as the design parameters. The effects of the HESR design parameters on the outlet temperature, outlet H2 mole fraction, and pressure drop across the reformer are presented using the model.

Performance evaluation of organic matter adsorption from actual graywater using GAC: OrbitrapTM MS and optimization

  • Ligaray, Mayzonee;Kim, Minjeong;Shim, Jaegyu;Park, Jongkwan;Cho, Kyung Hwa
    • Membrane and Water Treatment
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    • v.10 no.6
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    • pp.471-484
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    • 2019
  • The complex combination of organic contaminants in the wastewater made water treatment challenging; hence, organic matter in water bodies is usually measured in terms of organic carbon. Since it is important to identify the types of compounds when deciding suitable treatment methods, this study implemented a quantitative and qualitative analysis of the organic matter content in an actual graywater sample from Ulsan, Republic of Korea using mass spectroscopy (MS). The graywater was treated using adsorption to remove the organic contaminants. Using orbitrap MS, the organic matter content between an untreated graywater and the treated effluent were compared which yielded a significant formula count difference for the samples. It was revealed that CHON formula has the highest removal count. Isotherm studies found that the Freundlich equation was the best fit with a coefficient of determination ($R^2$) of 0.9705 indicating a heterogenous GAC surface with a multilayer characteristic. Kinetics experiments fit the pseudo-second order equation with an $R^2$ of 0.9998 implying that chemisorption is the rate-determining step between the organic compounds and GAC at rate constant of $52.53g/mg{\cdot}h$. At low temperatures, the reaction between GAC and organic compounds were found to be spontaneous and exothermic. The conditions for optimization were set to achieve a maximum DOC and TN removal which yielded removal percentages of 94.59% and 80.75% for the DOC and TN, respectively. The optimum parameter values are the following: pH 6.3, 2.46 g of GAC for every 30 mL of graywater sample, 23.39 hrs contact time and $38.6^{\circ}C$.