• Title/Summary/Keyword: Computational Chemistry

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Analysis of Unstable Shock-Induced Combustion over Wedges and Conical Bodies (쐐기 및 원추 주위의 불안정한 충격파 유도연소 해석)

  • Jeong-Yeol Choi
    • Proceedings of the Korean Society of Propulsion Engineers Conference
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    • 2003.05a
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    • pp.32-33
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    • 2003
  • Mechanism of a periodic oscillation of shock-induced combustion over a two- dimensional wedges and axi-symmetric cones were investigated through a series of numerical simulations at off-attaching condition of oblique detonation waves(ODW). A same computational domain over 40 degree half-angle was considered for two-dimensional and axi-symmetric shock-induced combustion phenomena. For two-dimensional shock-induced combustion, a 2H2+02+17N2 mixture was considered at Mach number was 5.85with initial temperature 292 K and initial pressureof 12 KPa. The Rankine-Hugoniot relation has solution of attached waves at this condition. For axi-symmetric shock-induced combustion, a H2+2O2+2Ar mixture was considered at Mach number was 5.0 with initial temperature 288 K and initial pressure of 200 mmHg. The flow conditions were based on the conditions of similar experiments and numerical studies.[1, 3]Numerical simulation was carried out with a compressible fluid dynamics code with a detailed hydrogen-oxygen combustion mechanism.[4, 5] A series of calculations were carried out by changing the fluid dynamic time scale. The length wedge is varied as a simplest way of changing the fluid dynamic time scale. Result reveals that there is a chemical kinetic limit of the detached overdriven detonation wave, in addition to the theoretical limit predicted by Rankine-Hugoniot theory with equilibrium chemistry. At the off-attaching condition of ODW the shock and reaction waves still attach at a wedge as a periodically oscillating oblique shock-induced combustion, if the Rankine-Hugoniot limit of detachment isbut the chemical kinetic limit is not.Mechanism of the periodic oscillation is considered as interactions between shock and reaction waves coupled with chemical kinetic effects. There were various regimes of the periodicmotion depending on the fluid dynamic time scales. The difference between the two-dimensional and axi-symmetric simulations were distinct because the flow path is parallel and uniform behind the oblique shock waves, but is not behind the conical shock waves. The shock-induced combustion behind the conical shockwaves showed much more violent and irregular characteristics.From the investigation of characteristic chemical time, condition of the periodic instability is identified as follows; at the detaching condition of Rankine-Hugoniot theory, (1) flow residence time is smaller than the chemical characteristic time, behind the detached shock wave with heat addition, (2) flow residence time should be greater than the chemical characteristic time, behind an oblique shock wave without heat addition.

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Degradation of Sulfonamide Antibiotic Substances by Ozonation: An Experimental and Computational Approach (설폰아미드계 항생물질의 오존산화분해에 대한 계산화학적 해석 및 실험적 검증)

  • Won, Jung Sik;Lim, Dong Hee;Seo, Gyu Tae
    • Journal of Korean Society of Environmental Engineers
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    • v.36 no.6
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    • pp.442-450
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    • 2014
  • Concern has grown over a presence of micropollutants in natural water since sulfonamide antibiotic substances such as sulfamethazine, sulfamethoxazole, sulfathiazole have been frequently detected in Nakdong River, Korea. The current work investigates the degradation of the three sulfonamide substances by using quantum chemistry calculations of density functional theory (DFT) and experimental measurement techniques of Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectrophotometer (UV-VIS). DFT calculations demonstrate that the lowest energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbitals (LUMO) lies in sulfanilamide functional group of sulfonamide, implying that the sulfanilamide functional group would be the most active site for ozone oxidation. Also, UV-VIS spectra and FT-IR analysis reveal that 260 nm band originated from sulfanilamide group was absent after ozone oxidation, indicating that a functional group of amine (N-H) was removed from sulfanilamide. Both theoretical and experimental observations agree well with each other, demonstrating the DFT calculation tool can be an alternative tool for the prediction of chemical reactions in purification treatment processes.

Trend of Research and Industry-Related Analysis in Data Quality Using Time Series Network Analysis (시계열 네트워크분석을 통한 데이터품질 연구경향 및 산업연관 분석)

  • Jang, Kyoung-Ae;Lee, Kwang-Suk;Kim, Woo-Je
    • KIPS Transactions on Software and Data Engineering
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    • v.5 no.6
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    • pp.295-306
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    • 2016
  • The purpose of this paper is both to analyze research trends and to predict industrial flows using the meta-data from the previous studies on data quality. There have been many attempts to analyze the research trends in various fields till lately. However, analysis of previous studies on data quality has produced poor results because of its vast scope and data. Therefore, in this paper, we used a text mining, social network analysis for time series network analysis to analyze the vast scope and data of data quality collected from a Web of Science index database of papers published in the international data quality-field journals for 10 years. The analysis results are as follows: Decreases in Mathematical & Computational Biology, Chemistry, Health Care Sciences & Services, Biochemistry & Molecular Biology, Biochemistry & Molecular Biology, and Medical Information Science. Increases, on the contrary, in Environmental Sciences, Water Resources, Geology, and Instruments & Instrumentation. In addition, the social network analysis results show that the subjects which have the high centrality are analysis, algorithm, and network, and also, image, model, sensor, and optimization are increasing subjects in the data quality field. Furthermore, the industrial connection analysis result on data quality shows that there is high correlation between technique, industry, health, infrastructure, and customer service. And it predicted that the Environmental Sciences, Biotechnology, and Health Industry will be continuously developed. This paper will be useful for people, not only who are in the data quality industry field, but also the researchers who analyze research patterns and find out the industry connection on data quality.

Biogenic fabrication and characterization of silver nanoparticles using aqueous-ethanolic extract of lichen (Usnea longissima) and their antimicrobial activity

  • Siddiqi, Khwaja Salahuddin;Rashid, M.;Rahman, A.;Tajuddin, Tajuddin;Husen, Azamal;Rehman, Sumbul
    • Biomaterials Research
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    • v.22 no.4
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    • pp.328-336
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    • 2018
  • Background: Biogenic fabrication of silver nanoparticles from naturally occurring biomaterials provides an alternative, eco-friendly and cost-effective means of obtaining nanoparticles. It is a favourite pursuit of all scientists and has gained popularity because it prevents the environment from pollution. Our main objective to take up this project is to fabricate silver nanoparticles from lichen, Usnea longissima and explore their properties. In the present study, we report a benign method of biosynthesis of silver nanoparticles from aqueous-ethanolic extract of Usnea longissima and their characterization by ultraviolet-visible (UV-vis), Fourier transform infrared (FTIR) spectroscopy, transmission electron microscopy (TEM) and scanning electron microscopy (SEM) analyses. Silver nanoparticles thus obtained were tested for antimicrobial activity against gram positive bacteria and gram negative bacteria. Results: Formation of silver nanoparticles was confirmed by the appearance of an absorption band at 400 nm in the UV-vis spectrum of the colloidal solution containing both the nanoparticles and U. longissima extract. Poly(ethylene glycol) coated silver nanoparticles showed additional absorption peaks at 424 and 450 nm. FTIR spectrum showed the involvement of amines, usnic acids, phenols, aldehydes and ketones in the reduction of silver ions to silver nanoparticles. Morphological studies showed three types of nanoparticles with an abundance of spherical shaped silver nanoparticles of 9.40-11.23 nm. Their average hydrodynamic diameter is 437.1 nm. Results of in vitro antibacterial activity of silver nanoparticles against Staphylococcus aureus, Streptococcus mutans, Streptococcus pyrogenes, Streptococcus viridans, Corynebacterium xerosis, Corynebacterium diphtheriae (gram positive bacteria) and Escherichia coli, Klebsiella pneuomoniae and Pseudomonas aeruginosa (gram negative bacteria) showed that it was effective against tested bacterial strains. However, S. mutans, C. diphtheriae and P. aeruginosa were resistant to silver nanoparticles. Conclusion: Lichens are rarely exploited for the fabrication of silver nanoparticles. In the present work the lichen acts as reducing as well as capping agent. They can therefore, be used to synthesize metal nanoparticles and their size may be controlled by monitoring the concentration of extract and metal ions. Since they are antibacterial they may be used for the treatment of bacterial infections in man and animal. They can also be used in purification of water, in soaps and medicine. Their sustained release may be achieved by coating them with a suitable polymer. Silver nanoparticles fabricated from edible U. longissima are free from toxic chemicals and therefore they can be safely used in medicine and medical devices. These silver nanoparticles were stable for weeks therefore they can be stored for longer duration of time without decomposition.