• Bulletin of the Korean Chemical Society
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• v.20 no.8
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• pp.948-952
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• 1999

Electrophilic substitutions on β-position of 2,5-dimethyl pyrrole have been investigated theoretically. The electron donating methyl groups enrich electron densities on C-3, C-4 positions and π* interactions with methyl groups substituted on C-2 and C-5 positions pushed up the HOMO level of the pyrroles consequently induce rapid substitutions on C-3, C-4 sites. Substitution of phenylsulfonyl group on nitrogen stabilized LUMO levels through weak π bonding interactions. Unexpected deoxidation reaction underwent on the sulfonyl group substituted at C-3 position. The structures were solved by X-ray crystallography. Meanwhile, gas phase HF/6-31G* and density functional method (B3LYP/6-31G*) calculations gave favorable energies for 1-phenylsulfinyl pyrrole (6) over 3-phenylsulfinyl pyrrole (5) by 3.6-4.7 kcal/mol which is contrary to the experimental result. However the methods involve the effects of molecular polarizability and solvent, molecular dynamics (MD) and ab-initio self consistent reaction field (SCRF) calculations showed same trend as experiments. According to MD calculations, compound 5 is more stable than compound 6 by 4.15 kcal/mol and the SCRF, HF/6-31G* calculations gave more stable energy value for structure 5 than 6 by 0.03 kcal/mol.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.49 no.4
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• pp.329-334
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• 2021

Korean Air has set the goal of the first stage of the development of unmanned helicopters to perform in hovering flight by remote control. In order to achieve the development goal, Korean Air carried out system integration, ground test, and safety wire test in sequence after carrying out programmed depot maintenance and aircraft modification of manned aircraft, and verified the controllability and flight safety of the unmanned helicopter system step by step. In particular, it was confirmed that the safety wire test technique used in the final stage of verification was an effective method to verify flight safety and controllability for a fully unmanned helicopter system.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 1999.03b
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• pp.173-178
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• 1999

In this study MD simulations have been performed to observe the behavior of a grain boundary in an a-Fe plate under 2-dimensional loading. In MD simulation the acceleration of every molecule can be achieved from the potential energy and the force interacting between each molecule and the integration of the motion equation by using Verlet method gives the displacement of each molecule. Initially four a-Fe rectangular plates having different misorientation angles of grain boundary were modeled by using the Johnson potential and Morse potential We compared the potential energy of the grain boundary system with that of the perfect structure model. Also we could obtain the width of the grain boundary by investigating the local potential energy distribution. The tensile loading for each grain boundary models was applied and the behavior of grin boundary was studied. From this study it was clarified that in the case using Johnson potential the obvious fracture mechanism occurs along the grain boundary in the case of Morse potential the diffusion of the grain boundary appears instead of the grain boundary fracture.

• Structural Engineering and Mechanics
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• v.89 no.1
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• pp.23-31
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• 2024

Ratcheting is the cyclic buildup of inelastic strain on a structure resulting from a combination of primary and secondary cyclic stress. It can lead to excessive plastic deformation, incremental collapse, or fatigue. Ratcheting has been numerically investigated on a cantilever beam, considering the current study's primary and secondary bending loads. In addition, the effect of input frequency on the onset of ratcheting has been investigated. The non-linear dynamic elastic-plastic approach has been utilized. Analogous to Yamashita's bending-bending ratchet diagram, a non-dimensional ratchet diagram with a frequency effect is proposed. The result presents that the secondary stress values fall sequentially with the increase of primary stress values. Moreover, a displacement amplification factor graph is also established to explain the effect of frequency on ratchet occurrence conditions. In terms of frequency effect, it has been observed that the lower frequency (0.25 times the natural frequency) was more detrimental for ratchet occurrence conditions than the higher frequency (2 times the natural frequency) due to the effect of dynamic displacement. Finally, the effect of material modeling of ratcheting behavior on a beam is shown using different hardening coefficients of kinematic hardening material modeling.

• The KSFM Journal of Fluid Machinery
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• v.1 no.1 s.1
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• pp.72-80
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• 1998

Computational analysis of incompressible flows by numerically solving Navier-Stokes equations using multi-block finite volume method is conducted on a parallel computing system. Numerical algorithms adopted in this study $include^{(1)}$ QUICK upwinding scheme for convective $terms,^{(2)}$ central differencing for other terms $and^{(3)}$ the second-order Euler differencing for time-marching procedure. Structured grids are used on the body-fitted coordinate with multi-block concept which uses overlaid grids on the block-interfacing boundaries. Computational code is parallelized on the MPI environment. Numerical accuracy of the computational method is verified by solving a benchmark test case of the flow inside two-dimensional rectangular cavity. Computation in the axial compressor cascade is conducted by using 4 PE's md, as results, no numerical instabilities are observed and it is expected that the present computational method can be applied to the turbomachinery flow problems without major difficulties.

• YAKHAK HOEJI
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• v.39 no.6
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• pp.593-599
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• 1995

Erythromycin was formulated as enteric-coated pellets in order to reduce degradation in stomach and gastromtestmal irritation, and to maximize the absorption in intestine followmg its oral administration. Core pellets were prepared using fluid-bed granulator with two different methods (powder layering and solvent spraying) and enteric-coated with two different coating polymers (HPMCP and Eudragit E30D). Physical characteristics md dissolution rates of core pellets and enteric-coated pellets were evaluated to optimize the formulation. Powder layering method resulted in shorter initial dissolution time than solvent spraying method, but physicochmical properties of the product were worse than solvent spraying method with respect to hardness, ftiability and density. The dissolution rate of the drug was increased with the addition of surfactants, showing concentration-dependence. The scanning electron microscopic observation of pellets revealed significant differences on the surface appearances prepared with solvent spraying method. The core pellet made with powder layering method had crystals on the surface, which resulted in poor physical properties of the pellets. The dissolution profiles of erythromycin pellets coated with HPMCP or Eudragit L30D were close to that of commercially available erythromycin enteric-coated product.

• Korean Journal of Mineralogy and Petrology
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• v.33 no.3
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• pp.143-152
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• 2020

Birnessite is a layered manganese oxide mineral with ~7 Å of d-spacing. Because of its high cation exchange capacity, birnessite greatly impacts the chemical compositions of ground water and fluids in sediment pores. Understanding the cation exchange mechanisms requires atomistic investigations of the crystal structures and coordination environments of hydrated cations in the interlayer. In this study, we conducted classical molecular dynamics (MD) simulations, an atomistic simulation method of computational mineralogy, for triclinic Na-birnessite and K-birnessite whose chemical formula are from previous experiments. We report our MD simulation results of the crystal structures, coordination environments of Na⁺ and K⁺, and the polytypes of birnessite and compare them with available experimental results. The simulation results well reproduced experimental lattice parameters and provided atomic level information for the interlayer cation and water molecule sites that are difficult to distinguish in X-ray experiments. We also report that the polytype of the Mn octahedral sheets is identical between Na- and K-birnessite, but the cation positions differ from each other, demonstrating a correlation between the coordination environment of the interlayer cations and the crystal lattice parameters. This study shows that MD simulations are very promising in elucidating ion exchange reactions of birnessite.

• Journal of the Mineralogical Society of Korea
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• v.29 no.4
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• pp.209-220
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• 2016

Clay minerals are a major player to determine geochemical cycles of trace metals and carbon in the critical zone which covers the atmosphere down to groundwater aquifers. Molecular dynamics (MD) simulations can examine the Earth materials at an atomic level and, therefore, provide detailed fundamental-level insights related to physicochemical properties of clay minerals. In the current study, we have applied classical MD simulations with clayFF force field to dioctahedral clay minerals (i.e., gibbsite, kaolinite, and pyrophyllite) to analyze and compare structural parameters (lattice parameter, atomic pair distance) with experiments. We further calculated vibrational power spectra for the hydroxyls of the minerals by using the MD simulations results. The MD simulations predicted lattice parameters and interatomic distances respectively deviated less than 0.1~3.7% and 5% from the experimental results. The stretching vibrational wavenumber of the hydroxyl groups were calculated $200-300cm^{-1}$ higher than experiment. However, the trends in the frequencies among different surface hydroxyl groups of each mineral was consistent with experimental results. The angle formed by the surface hydroxyl group with the (001) plane and hydrogen bond distances of the surface hydroxyls were consistent with experimental result trends. The inner hydroxyls, however, showed results somewhat deviated from reported data in the literature. These results indicate that molecular dynamics simulations with clayFF can be a useful method in elucidating the roles of surface hydroxyl groups in the adsorption of metal ions to clay minerals.

• Journal of Korean Society of Industrial and Systems Engineering
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• v.10 no.15
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• pp.33-38
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• 1987

In establishing Multi-Stage Machining process inspection procedures, however, where costs of inspection md defective products are often directly measurable, a better method for formulating inspection plans is available. If one of the primary interest of a manufacturing concern is to maximize profits, then optimal inspection plans ought to be selected so as to minimize costs. This paper is aimed to find a methodology of optimal inspection planning in Multi-stage Machining process and to develope a proper algorithm.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2002.05a
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• pp.1157-1160
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• 2002

This paper describes an investigative study for Wind Noise of Passenger Cars. Using statistical method of analyzing jury preference data, we extract important sound quality metrics for subjective feeling and also md important frequency band. It will be helpful for development of wind Noise improvement.