• Membrane and Water Treatment
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• v.6 no.6
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• pp.513-524
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• 2015

In this study, the effects of the angles of spacer filaments and the different feed Reynolds number on the fluid flow behavior have been investigated. Three-dimensional computational fluid dynamics (CFD) study is carried out for fluid flow through rectangular channels within different angles ($30^{\circ}$, $40^{\circ}$, $50^{\circ}$, $60^{\circ}$, $70^{\circ}$, $80^{\circ}$, $90^{\circ}$, $100^{\circ}$, $110^{\circ}$, $120^{\circ}$, respectively) between two filaments of spacer for membrane modules. The results show that the feed Reynolds number and the angles of spacer filaments have an important influence on pressure drop. While the feed Reynolds number is fixed, the optimal angle of spacer should be between $80^{\circ}$ to $90^{\circ}$, because the pressure drop is not only relatively small, but also high flow rate region expanded significantly with the increase of the angles between $80^{\circ}$ to $90^{\circ}$.The Contours of velocities and change of the average shear stress with the different angle of spacer filaments confirm the conclusion.

• Journal of the Korean Chemical Society
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• v.66 no.3
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• pp.194-201
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• 2022

A simple, efficient, and cost-effective method has been employed for the synthesis of 2,4,5-trisubstituted imidazole derivatives (3a-j) containing quinoline substituent at 2^nd position. Title compounds were obtained by multicomponent reaction (MCR), involving aryl substituted 1,2-diketone, quinoline carbaldehyde and ammonium acetate in the presence of acetic acid solvent under mild reaction conditions. The newly synthesized quinoline containing imidazole derivatives were confirmed through FT-IR, ¹H-NMR, ¹³C-NMR and mass spectral analysis. In-vitro microplate alamar blue assay (MABA) to determine the MIC (minimum inhibitory concentration) values against Mycobacterium tuberculosis H37Rv was performed for the synthesized compounds. The synthesized compounds exhibited activity against Mycobacterium tuberculosis and among which compounds, 3d, 3f and 3i showed good activity. The highest activity was showed with compound 3i. The anti-mycobacterial activity results are well correlated with the computational molecular docking analysis, which was performed for the synthesized compounds prior to the evaluation of the activity.

• Journal of Internet Computing and Services
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• v.17 no.6
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• pp.71-79
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• 2016

As computer technology continues to evolve, the Computational Sciences utilized in Physics, Chemistry, Materials Science, and Life Sciences have been attracting more attention. In Korea, to compensate for the drawbacks in Computational Science, students and researchers have been using the EDISON platform. The EDISON platform provides a web portal service for education and research and an environment for addressing complex issues involving five fields, e.g., Computational Fluid Dynamics (CFD), Nanophysics, Computational Chemistry, Structural Dynamics, and Computational Design. As the platform and user scale increase beyond service provision, the need for efficient operation of its currently running data management system is on the rise. In this study, we resolve the data synchronization issues between the existing EDISON platform and web portal. As the EDISON platform is integrated with the web portal, a file management service is implemented to integrate the management of user data and files, which ultimately improves the overall efficiency of file management.

• Clean Technology
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• v.19 no.2
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• pp.84-89
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• 2013

The running blots between patterns during electroless nickel electroless palladium immersion gold (ENEPIG) surface finish of printed circuit board (PCB) are investigated and a proper solution is presented. Computational chemistry is first employed to understand the process and experiments are then designed to verify the proposed ideas. A $PdCl_2$ activator which has relatively weak chemical bonding to the epoxy resin is introduced to prevent the formation of palladium seeds on the epoxy resin and a couple of operational measures such as increasing HCl concentration and lowering the temperature of Pd activation process are executed to prevent a further hydrolysis of $PdCl_2$ to more stable $Pd(OH)_2$ in aqueous solution. Computational chemistry provides thermodynamic backgrounds for experiments and their results. This combined approach is expected to be very useful in the research of relevant processes.

• Clean Technology
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• v.22 no.1
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• pp.35-44
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• 2016

In this study, a computational chemistry methodology called as molecular modeling was been applied to explain several experiment results mechanistically. The reaction chosen for this study was to remove carbon dioxide, known as a primary greenhouse gas, by an epoxide via the carbon dioxide fixation to produce carbonates. This reaction inherently needs the use of catalysts because it has a significantly high activation barrier (55~59 kcal/mol). Among various types of catalysts, we studied in zeolitic imidazolate framework 90 (ZIF-90)/ionic liquid immobilized ZIF-90 (IL-ZIF-90), polystyrene-supported quaternized ammonium salt, KI/KI-glycine, and dimethylethanolamine (DMEA). First, probable reaction pathways were proposed based on calculated energetics by computational chemistry. The energetics was then used for the thermodynamic interpretation on the activity of catalysts. In the case of ZIF-90/IL-ZIF-90 and KI/KI-glycine, IL-ZIF-90 and KI-glycine showed better yields compared to their counterparts. The calculation proposed interesting results that it is not from the lowering of activation energy but from the unstable intermediates of ZIF-90 and KI-glycine. For DMEA, the calculated activation energy was ~42 kcal/mol, much lower than that of the non-catalytic reaction. A possible reaction pathway was located to confirm the interaction between −NH group from ammonium and oxygen from epoxide for polystyrene-supported quaternized ammonium salt.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.971-974
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• 2012

The facilitated diffusion effect on protein-DNA binding is studied. A rigorous theoretical approach is presented to deal with the coupling between one-dimensional and three-dimensional diffusive motions. For a simplified model, the present approach can provide numerically exact results, which are confirmed by the lattice-based Monte Carlo simulations.

• Bulletin of the Korean Chemical Society
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• v.28 no.9
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• pp.1609-1612
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• 2007

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.812-816
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• 2003

Accurate ab initio computational chemistry has evolved dramatically. In particular, the development of multireference-based approaches has opened up a completely new area, and has had a profound impact on the potential of theoretical chemistry. Multireference-based perturbation theory (MRPT) is an extension of the closed-shell single reference Møller-Plesset method, and has been successfully applied to many chemical and spectroscopic problems. MRPT has established itself as an efficient technique for treating nondynamical and dynamical correlations. Usually, a complete active space self-consistent field (CASSCF) wave function is chosen as a reference function of MRPT. However, CASSCF often generates too many configurations, and the size of the active space can outgrow the capacity of the present technology. Many attempts have been proposed to reduce the dimension of CASSCF and to widen the range of applications of MRPT. This review focuses on our recent development in MRPT.

• Rapid Communication in Photoscience
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• v.5 no.2
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• pp.18-20
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• 2016

Through quantum chemical means, we inspect the energetics of the singlet oxygen formation with fluorescent proteins in their triplet excited states. By placing an oxygen molecule at varying distances, we discover that the energetic driving force for the singlet oxygen formation does not depend strongly on the chromophore $-O_2$ distance. We also observe that the chromophore vibrations contribute much to the energy gap modulation toward the surface crossing. Based on our computational results, we try to draw a series of rationalizations of different photostabilities of different fluorescent proteins. Most prominently, we argue that the chance of encountering a surface crossing point is higher with a protein with a lower photostability.

• Bulletin of the Korean Chemical Society
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• v.26 no.8
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• pp.1168-1169
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• 2005