• Particle and aerosol research
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• v.9 no.4
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• pp.201-208
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• 2013

Copper (II) and Nickel (II) mimic complexes of enzyme carbonic anhydrase were evaluated under ambient condition for carbon dioxide capture and conversion process. The synthesized complexes were characterized by ATR-FTIR and UV-DR spectroscopy. It was found that all the complexes have biomimetic activity towards $CO_2$ using para-nitrophenyl acetate (p-NPA) hydrolysis as the model reaction. Interestingly, the proper geometry obtained by the restricted orientation of tripodal N atoms in Cu (II) complex of 2,6-bis(2-benzimidazolyl) pyridine showed the highest activity (1.14 au) compared to others. The $CO_2$ bio-mineralization to $CaCO_3$ was carried out via in-vitro crystallization approach. Results indicate that the biomimetic complexes have a role in determining $CaCO_3$ morphology. The present observations establish a qualitative insight for the design of improved small-molecule catalysts for carbon capture.

• Proceedings of the Korean Biophysical Society Conference
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• 2003.06a
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• pp.70-70
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• 2003

Active sites and substrate bindings of 1-aminoxyclopropane-1-carboxylate oxidase (MD-ACO1) catalyzing the oxidative conversion of ACC to ethylene have been determined based on site-directed mutagenesis and comparative modeling methods. Molecular modeling based on the crystal structure of Isopenicillin N synthase (IPNS) provided MD-ACO1 structure. MD-ACO1 protein folds into a compact jelly roll shape, consisting of 9 ${\alpha}$-helices, 10 ${\beta}$-strands and several long loops. The MD-ACO1/ACC/Fe(II)/Ascorbate complex conformation was determined from automated docking program, AUTODOCK. The MD-ACO1/Fell complex model was consistent with well known binding motif information (HIS177-ASP179-HIS234). The cosubstrate, ascorbate is placed between iron binding pocket and Arg244 of MD-ACO1 enzyme, supporting the critical role of Arg244 for generating reaction product. These findings are strongly supported by previous biochemical data as well as site-directed mutagenesis data. The structure of enzyme/substrate suggests the structural mechanism for the biochemical role as well as substrate specificity of MD-ACO1 enzyme.

• Journal of Environmental Science International
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• v.1 no.1
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• pp.19-33
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• 1992

The high oxidants, which occur the daily maximum concentrations in the afternoon, are transported into the other region via long range transport mechanisms or trapped within the shallow mixing boundary layer and then removed physically (deposition, transport by mountain wind, etc.) and chemically (reaction with local sources). Therefore, modeling formation of photochemical oxidants requires a complex description of both chemical and meteorolog ital processecs . In this study, as a part of air quality studies, we reviewed various aspects of photochemical modeling on the basis of currently available literature. The result of the review shows that the model is based on a set of coupled continuity equations describing advection, diffusion, transport, deposition, chemistry, emission. Also photochemical oxidant models require a large amount of input data concerned with all aspects of the ozone life cycle. First, emission inventories of hydrocarbon and nitrogen oxides, with appropriate spatial and temporal resolution. Second, chemical and photochemical data allowing the quantitative description of the formation of ozone and other photochemically-generated secondary pollutants. Third, dry deposition mechanisms particularly for ozone, PAN and hydrogen peroxide to account for their removal by absorption on the ground, crops, natural vegetation, man-made and water surfaces. Finally, meteorological data describing the transport of primary pollutants away from their sources and of secondary pollutants towards the sensitive receptors where environmental damage may occur. In order to improve our present study, shortcomings and limitation of existing models are pointed out and verification Process through observation is emphasized.

• Bulletin of the Korean Chemical Society
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• v.17 no.12
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• pp.1127-1131
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• 1996

[FeⅡ2(N-Et-HPTB)Cl2]BPh4(1), where N-Et-HPTB is the anion of N,N,N',N'-tetrakis(N-ethyl-2-benzimidazolylmethyl)-2-hydroxy-l,3-diaminopropane, has been synthesized to model dioxygen binding to the diferrous centers of proteins. 1 has a singly bridged structure with a μ-alkoxo of N-Et-HPTB and contains two five-coordinate iron(Ⅱ) centers with two chloride ligands as exogenous ligands. 1 exhibits an electronic spectrum with a λmax at 336 nm in acetone. 1 in acetone exhibits no EPR signal at 4 K, indicating diiron(Ⅱ) centers are antiferromagnetically coupled. Exposure of acetone solution of 1 to O2 at -90 ℃ affords an intense blue color intermediate showing a broad band at 586 nm. This absorption maximum of the dioxygen adduct(1/O2) was found in the same region of μ-l,2-peroxo diiron(Ⅲ) intermediates in the related complexes with pendant pyridine or benzimidazole ligand systems. However, this blue intermediate exhibits EPR signals at g = 1.93, 1.76, and 1.59 at 4 K. These g values are characteristic of S = 1/2 system derived from an antiferromagnetically coupled high-spin Fe(Ⅱ)Fe(Ⅲ) units. 1 is the unique example of a (μ-alkoxo)diferrous complex which can bind dioxygen and form a metastable mixed-valence intermediate. At ambient temperature, most of 1/O2 intermediate decays to form a diamagnetic species. It suggests that the dacay reaction of the intermediate might be bimolecular, implying the formation of mixed-valence tetranuclear species in transition state.

• Nuclear Engineering and Technology
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• v.49 no.5
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• pp.1006-1009
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• 2017

We discuss the problems of scattering in this framework, and show that the applied method is very useful in the investigation of the effect of the resonance in the observed scattering cross sections. In this study, not only the scattering cross sections but also the decomposition of the scattering cross sections was computed for the ${\alpha}-{\alpha}$ system. To obtain the decomposition of scattering cross sections into resonance and residual continuum terms, the complex scaled orthogonality condition model and the extended completeness relation are used. Applying the present method to the ${\alpha}-{\alpha}$ and ${\alpha}-n$ systems, we obtained good reproduction of the observed phase shifts and cross sections. The decomposition into resonance and continuum terms makes clear that resonance contributions are dominant but continuum terms and their interference are not negligible. To understand the behavior of observed phase shifts and the shape of the cross sections, both resonance and continuum terms are calculated.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.33 no.11
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• pp.1202-1208
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• 2009

An inverse finite element (FE) model parameter estimation algorithm can be used to characterize mechanical properties of biological tissues. Using this algorithm, we can consider the influence of material nonlinearity, contact mechanics, complex boundary conditions, and geometrical constraints in the modeling. In this study, biomechanical experiments on macro and micro samples are conducted and characterized with the developed algorithm. Macro scale experiments were performed to measure the force response of porcine livers against mechanical loadings using one-dimensional indentation device. The force response of the human liver cancer cells was also measured by the atomic force microscope (AFM). The mechanical behavior of porcine livers (macro) and human liver cancer cells (micro) were characterized with the algorithm via hyperelastic and linear viscoelastic models. The developed models are suitable for computing accurate reaction force on tools and deformation of biomechanical tissues.

• Advances in materials Research
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• v.2 no.2
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• pp.119-131
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• 2013

Impedance and electrical conduction studies of $Ba(Nd_{1/2}Nb_{1/2})O_3$ ceramic prepared using conventional high temperature solid-state reaction technique are presented. The crystal symmetry, space group and unit cell dimensions were estimated using Rietveld analysis. X-ray diffraction analysis indicated the formation of a single-phase cubic structure with space group $Pm\bar{3}m$. Energy dispersive X-ray analysis and scanning electron microscopy studies were carried to study the quality and purity of compound. The circuit model fittings were carried out using the impedance data to find the correlation between the response of real system and idealized model electrical circuit. Complex impedance analyses suggested the dielectric relaxation to be of non-Debye type and negative temperature coefficient of resistance character. The correlated barrier hopping model was employed to successfully explain the mechanism of charge transport in $Ba(Nd_{1/2}Nb_{1/2})O_3$. The ac conductivity data were used to evaluate the density of states at Fermi level, minimum hopping length and apparent activation energy.

• KSII Transactions on Internet and Information Systems (TIIS)
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• v.16 no.2
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• pp.467-479
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• 2022

Working memory (WM), which plays a vital role in daily activities, is a memory system that temporarily stores and processes information when people are engaged in complex cognitive activities. The influence of music on WM has been widely studied. In this work, we conducted a series of n-back memory experiments with different task difficulties and multiple trials on 14 subjects under the condition of no music and Alpha wave leading music. The analysis of behavioral data show that the change of music condition has significant effect on the accuracy and time of memory reaction (p<0.01), both of which are improved after the stimulation of Alpha wave music. Behavioral results also suggest that short-term training has no significant impact on working memory. In the further analysis of electrophysiology (EEG) data recorded in the experiment, auto-regressive (AR) model is employed to extract features, after which an average classification accuracy of 82.9% is achieved with support vector machine (SVM) classifier in distinguishing between before and after WM enhancement. The above findings indicate that Alpha wave leading music can improve WM, and the combination of AR model and SVM classifier is effective in detecting the brain activity changes resulting from music stimulation.

• Journal of the Korean Institute of Gas
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• v.20 no.4
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• pp.65-77
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• 2016

Modeling for complex reacting flow in Fischer-Tropsch reactor is one of the challenges in the field of Computational Fluid Dynamics (CFD). It is hard to derive each and every reaction rate for all chemical species because Fisher-Tropsch reaction produces many kinds of hydrocarbons which include lots of isomers. To overcome this problem, after analyzing the existing methodologies for reaction rate modeling, non-Anderson-Schulz-Flory methodology is selected to model the detailed reaction rates. In addition, the inside flow has feature of multi-phase flow, and the methodologies for modeling multi-phase flow depend on the interference between the phases, distribution of the dispersed phase, flow pattern, etc. However, existing studies have used a variety of inside flow modeling methodologies with no basis or rationale for the feasibility. Modeling inside flow based on the experimental observation of the flow would be the best way, however, with limited resources we infer the probable regime of inside flow based on conventional fluid dynamics theory; select the appropriate methodology of Mixture model; and perform systematic CFD modeling. The model presented in this study is validated through comparisons between experimental data and simulation results for 10 experimental conditions.

• Journal of Photoscience
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• v.9 no.2
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• pp.362-363
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• 2002

Since chlorophyll a and bacteriochlorophyll a are asymmetric molecules, an external ligand can coordinate to the central Mg atom either from the chiorin macrocycle side where the C13$^2$-methoxycarbonyl moiety protrudes (denoting as the 'back' side) or frome the other side (the 'face' side). We investigated which side of the macrocycle is favored for the ligand coordination, by survey of the highly resolved crystal structures of various photosynthetic proteins and theoretical model calculations. It is found that chlorophyll a as well as bacteriochlorophyll a and b in the photosynthetic proteins mostly bind their ligands on the 'back' sides. This finding was confirmed by the theoretical calculations for methyl chlorophyllide a and methyl bacteriochlorophyllide a as models: the 'back' type ligand-(bacterio )chlorophyll complex was more stable than the 'face' type one. The calculations predicted influence of the Cl3$^2$-stereochemistry on the choice of the side of the ligand coordination, which is discussed in relation to the presence of the Cl3$^2$-epimer of chlorophyll a in photosystem I reaction center [I].