• Title/Summary/Keyword: Detailed Chemistry

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A Numerical Study on Nonlinear Dynamic Behavior of Diffusive-Thermal Instability in Diluted CH4/O2 Conterflow Diffusion Flames (희석된 메탄/산소 대향류 확산화염에서 확산-열 불안정으로 인한 화염의 비선형 동적 거동에 관한 수치해석)

  • Sohn, Chae-Hoon
    • Transactions of the Korean Society of Mechanical Engineers B
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    • v.28 no.6
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    • pp.688-696
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    • 2004
  • Nonlinear dynamic behavior of diffusive-thermal instability in diluted CH$_4$/O$_2$ diffusion flames is numerically investigated by adopting detailed chemistry and transport. Counterflow diffusion flame is adopted as a model flamelet. Particular attention is focused on the pulsating-instability regime, which arises for Lewis numbers greater than unity, and the instability occurs at high strain rate near extinction condition in this flame configuration. Once a steady flame structure is obtained for a prescribed value of initial strain rate, transient solution of the flame is calculated after a finite amount of strain-rate perturbation is imposed on the steady flame. Transient evolution of the flame depends on the initial strain rate and the amount of perturbed strain rate. Basically, the dynamic behaviors can be classified into two types, namely non-oscillatory decaying solution and diverging solution leading to extinction. The peculiar oscillatory solution, which has been found in the previous study adopting one-step chemistry and constant Lewis numbers, is net observed in this study, which is attributed to both convective flow and preferential diffusion effects.

Environmentally Friendly Synthesis of Amide by Metal-catalyzed Nitrile Hydration in Aqueous Medium (수중에서 금속 촉매의 니트릴 수화 반응에 의한 환경친화적 아미드 합성)

  • Hussain, Muhammad Asif;Kim, Jung Won
    • Applied Chemistry for Engineering
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    • v.26 no.2
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    • pp.128-131
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    • 2015
  • Hydration of nitriles in the environmentally benign neutral conditions is the most economical and attractive way to produce amides. Substantial research works have been carried out to apply the solid metal oxides and transition metal supported catalytic systems to promote the hydration of nitriles. The most significant feature of these catalysts is the applicability to a wide range of substrates including aromatic, alicyclic, hetero-atomic, and aliphatic nitriles. These catalysts are also characterized by the easy isolation from the reaction mixture and the reusability while maintaining the high catalytic activity. This review accounts over the detailed survey of the metal oxide and solid supported metal catalysts for preparing amides from the hydration of nitriles.

Facile radiolabeling of antibody-mimetic protein with In-111 via an inverse-electron-demand Diels-Alder reaction

  • Nam, You Ree;Shim, Ha Eun;Lee, Dong-Eun
    • Journal of Radiopharmaceuticals and Molecular Probes
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    • v.5 no.2
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    • pp.83-88
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    • 2019
  • In order to understand the in vivo biodistribution of repebody protein (RB), an efficient and simple radiolabeling method for the protein is needed. We demonstrate a detailed protocol for the radiosynthesis of an 111In radiolabeled tetrazine prosthetic group and its application to the efficient radiolabeling of trans-cyclooctene-group conjugated repebody protein using inverse-electron-demand Diels-Alder reaction. First, 1,2,4,5-tetrazine (Tz) conjugated with a DOTA chelator, was used for preparing the radiolabeled DOTA complex with 111In. Second, the trans-cyclooctene (TCO) functionalized repebody protein was synthesized which allows for the preparation of radiolabeled proteins by copper-free click chemistry. Following incubation with the 111In-radiolabeled DOTA complex (111In-Tz), the TCO-functionalized RB (TCO-RB) was radiolabeled successfully with 111In, with a high radiochemical yield (69.5%) and radiochemical purity (>99%). The radiolabeling of repebody protein by copper-free click chemistry was accomplished within 20 min, with great efficiency in aqueous conditions. These results clearly indicate that the present radiolabeling method will be useful for the efficient and convenient radiolabeling of trans-cyclooctene-group containing biomolecules.

Cytochrome c Peroxidase: A Model Heme Protein

  • Erman, James E.;Vitello, Lidia B.
    • BMB Reports
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    • v.31 no.4
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    • pp.307-327
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    • 1998
  • Cytochrome c peroxidase (CcP) is a yeast mitochondrial enzyme which catalyzes the reduction of hydrogen peroxide to water using two equivalents of ferrocytochrome c. The CcP/cytochrome c system has many features which make it a very useful model for detailed investigation of heme protein structure/function relationships including activation of hydrogen peroxide, protein-protein interactions, and long-range electron transfer. Both CcP and cytochrome c are single heme, single subunit proteins of modest size. High-resolution crystallographic structures of both proteins, of one-to-one complexes of the two proteins, and a number of active-site mutants are available. Site-directed mutagenesis studies indicate that the distal histidine in CcP is primarily responsible for rapid utilization of hydrogen peroxide implying significantly different properties of the distal histidine in the peroxidases compared to the globins. CcP and cytochrome c bind to form a dynamic one-to-one complex. The binding is largely electrostatic in nature with a small, unfavorable enthalpy of binding and a large positive entropy change upon complex formation. The cytochrome c-binding site on CcP has been mapped in solution by measuring the binding affinities between cytochrome c and a number of CcP surface mutations. The binding site for cytochrome c in solution is consistent with the crystallographic structure of the one-to-one complex. Evidence for the involvement of a second, low-affinity cytochrome c-binding site on CcP in long-range electron transfer between the two proteins is reviewed.

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Characterization of Individual Atmospheric Aerosols Using Quantitative Energy Dispersive-Electron Probe X-ray Microanalysis: A Review

  • Kim, Hye-Kyeong;Ro, Chul-Un
    • Asian Journal of Atmospheric Environment
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    • v.4 no.3
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    • pp.115-140
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    • 2010
  • Great concerns about atmospheric aerosols are attributed to their multiple roles to atmospheric processes. For example, atmospheric aerosols influence global climate, directly by scattering or absorbing solar radiations and indirectly by serving as cloud condensation nuclei. They also have a significant impact on human health and visibility. Many of these effects depend on the size and composition of atmospheric aerosols, and thus detailed information on the physicochemical properties and the distribution of airborne particles is critical to accurately predict their impact on the Earth's climate as well as human health. A single particle analysis technique, named low-Z particle electron probe X-ray microanalysis (low-Z particle EPMA) that can determine the concentration of low-Z elements such as carbon, nitrogen and oxygen in a microscopic volume has been developed. The capability of quantitative analysis of low-Z elements in individual particle allows the characterization of especially important atmospheric particles such as sulfates, nitrates, ammonium, and carbonaceous particles. Furthermore, the diversity and the complicated heterogeneity of atmospheric particles in chemical compositions can be investigated in detail. In this review, the development and methodology of low-Z particle EPMA for the analysis of atmospheric aerosols are introduced. Also, its typical applications for the characterization of various atmospheric particles, i.e., on the chemical compositions, morphologies, the size segregated distributions, and the origins of Asian dust, urban aerosols, indoor aerosols in underground subway station, and Arctic aerosols, are illustrated.

Genome Sequencing and Genome-Wide Identification of Carbohydrate-Active Enzymes (CAZymes) in the White Rot Fungus Flammulina fennae

  • Lee, Chang-Soo;Kong, Won-Sik;Park, Young-Jin
    • Microbiology and Biotechnology Letters
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    • v.46 no.3
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    • pp.300-312
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    • 2018
  • Whole-genome sequencing of the wood-rotting fungus, Flammulina fennae, was carried out to identify carbohydrate-active enzymes (CAZymes). De novo genome assembly (31 kmer) of short reads by next-generation sequencing revealed a total genome length of 32,423,623 base pairs (39% GC). A total of 11,591 gene models in the assembled genome sequence of F. fennae were predicted by ab initio gene prediction using the AUGUSTUS tool. In a genome-wide comparison, 6,715 orthologous groups shared at least one gene with F. fennae and 10,667 (92%) of 11,591 genes for F. fennae proteins had orthologs among the Dikarya. Additionally, F. fennae contained 23 species-specific genes, of which 16 were paralogous. CAZyme identification and annotation revealed 513 CAZymes, including 82 auxiliary activities, 220 glycoside hydrolases, 85 glycosyltransferases, 20 polysaccharide lyases, 57 carbohydrate esterases, and 45 carbohydrate binding-modules in the F. fennae genome. The genome information of F. fennae increases the understanding of this basidiomycete fungus. CAZyme gene information will be useful for detailed studies of lignocellulosic biomass degradation for biotechnological and industrial applications.

Numerical Study on Dynamic Behavior of Diffusive-Thermal Instability in $CH_4/O_2$ Conterflow Diffusion Flames (메탄/산소 대향류 확산화염에서 확산-열 불안정으로 인한 화염의 거동에 관한 수치적 연구)

  • Sohn, Chae-Hoon
    • 한국연소학회:학술대회논문집
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    • 2004.06a
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    • pp.95-101
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    • 2004
  • Dynamic behavior of diffusive-thermal instability in diluted $CH_4/O_2$ diffusion flames is numerically investigated by adopting detailed chemistry and transport. Counterflow diffusion flame is adopted as a model flamelet. Particular attention is focused on the pulsating-instability regime, which arises for Lewis numbers greater than unity, and the instability occurs at high strain rate near extinction condition in this flame configuration. Once a steady flame structure is obtained for a prescribed value of initial strain rate. transient solution of the flame is calculated after a finite amount of strain-rate perturbation is imposed Oil the steady flame. Transient evolution of the flame depends on the initial strain rate and the amount of perturbed strain rate. Basically, the dynamic behaviors can be classified into two types, namely non-oscillatory decaying solution and diverging solution leading to extinction. The peculiar oscillatory solution. which has been found in the previous study adopting one-step chemistry and constant Lewis numbers, is not observed in this study, which is attributed to both convective flow and preferential diffusion effects.

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Characteristics of Chemical Reaction and Ignition Delay of $H_2$/Air/HFP Mixtures (수소/공기/HFP 혼합기의 화학반응 및 점화지연 특성)

  • Lee, Eui-Ju;Oh, Chang-Bo
    • Journal of the Korean Society of Safety
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    • v.25 no.1
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    • pp.17-21
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    • 2010
  • The chemistry and ignition delay of hydrogen/air/HFP premixed mixtures was investigated numerically with unsteady perfectly stirred reactor(PSR). The detailed chemistry of 93 species and 817 reaction mechanism was introduced for hydrogen/air/HFP mixtures. The results shows the temporal concentration variations of major or reactants such as hydrogen and oxygen during autoignition were similar to the spatial distribution of premixed flame while water vapor produced at the ignition temperature was decomposed later, which can be clarified with the relate species production rates that the the re-growth (or shoulder) of OH concentration is a result of F radicals attacking $H_20$ forming OH and HF. For the stoichiometric $H_2$/air mixture inhibited by 20% HFP, HFP thermal decomposition reaction prevails over the radical attack such as H at initial stage. Even though relatively large HFP addition contributes to delay the ignition, chemical effect on the ignition delay is not effective because of late thermal decomposition of HFP. The most small ignition delay was observed at a slightly fuel lean condition ($\phi$ = 0.9), and temperature dependency of ignition delay was clearly shown near 900 K.

Crystal Chemistry of Ilmenite from the Hadong anorthosite Massif (하동 회장암체 내에서 산출하는 티탄철석의 결정화학)

  • 최진범;조현구
    • Journal of the Mineralogical Society of Korea
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    • v.9 no.1
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    • pp.43-53
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    • 1996
  • The detailed crystal chemistry of ilmenite from the Hadong massif was studied by the EPMA, M ssbauer spectroscopy, and Rietveld structural refinement using X-ray powder diffraction data. The ilmenite-bearing anorthosite shows complicated mineral assemblage which consists of plagioclase, clinopyroxene, hornblende, biotite, chlorite, apatite, allanite, and zircon. Anorthite is andesine in composition (Ab 28-57), and clinopyroxene drops in ferro-hypersthene (Fs 62-70). Ilmenite is trigonal symmetry with R space group, whose structure shows the alternation of Fe2+ (M1 site) octahedral layer and Ti (M2 site) layer along c axis. M ssbauer spectroscopy indicates that there are three doubles which assigned to couple of Fe2+($\delta$=0.812, 0.890mm/sec) and one Fe3+($\delta$=0.303mm/sec) in octahedral sites. Their Fe3+/$\Sigma$Fe is 0.065 and chemical formula is established as Fe2+0.94Fe3+0.07Ti0.97O3 using both EPMA and M ssbauer analysis. Rietveld structural refinement reveals that site occupancies of Fe in M1 and Ti in M2 are 91.2% and 89.4%, respectively. This implies that Ti and Fe2+ are alternatively occupy M1 and M2 sites. In addition, smaller M2 site is more preferable to Fe3+ occupancy over M1.

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Numerical Study of Combustion Characteristics for Hydrogen Content in Syngas in Opposed-Flow Flame (대향류 화염에서의 합성가스 내 수소 함량에 따른 연소 특성 변화에 관한 수치해석 연구)

  • KIM, DONGHEE;PARK, JINJE;HUH, KANG Y.;LEE, YOUNGJAE
    • Journal of Hydrogen and New Energy
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    • v.31 no.5
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    • pp.467-479
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    • 2020
  • Various researches are being conducted to reduce greenhouse gases generated by the consumption of traditional energy resources. This study was conducted to numerically analyze the combustion characteristics and N-S reaction behavior with respect to the H2 content of syngas composed of CO and H2 in pressurized air combustion. A non-premixed opposed flow flame model was applied a modified detailed mechanism with S-chemistry was developed based on GRI 3.0 to simulate the syngas reaction. As the hydrogen content increased, the flame thickness increased due to the fast reactivity of hydrogen. In the rich region, NO and SO2 were reduced by reaction with H radical and H bonding of NO was suppressed by the formation of HOSO.