• Journal of the Korean Chemical Society
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• v.61 no.6
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• pp.328-338
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• 2017

The density functional theory(DFT) and ab initio calculations have been applied to investigate hydrogen interaction of $H_2O_3(H_2O)_n$ clusters(n=1-5). The structures, IR spectra, and H-bonding energies are calculated at various levels of theory. The $trans-H_2O_3$ monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T)/cc-pVTZ level of theory. For clusters, the geometries are optimized at the MP2/cc-pVTZ level of theory. The binding energy of $H_2O_3-H_2O$ cluster is predicted to be -6.39 kcal/mol at the CCSD(T)//MP2/cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. This result implies that $H_2O_3$ is a stronger proton donor(acid) than either $H_2O$ or $H_2O_2$. The average binding energies per $H_2O$ are predicted to be 8.25 kcal/mol for n=2, 7.22 kcal/mol for n=3, 8.50 kcal/mol for n=4, and 8.16 kcal/mol for n=5.

• Journal of Advanced Marine Engineering and Technology
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• v.39 no.4
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• pp.489-494
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• 2015

This research focused on minimizing the response of fixed cylindrical offshore structures to a ship impact considering the seawater fluid part. A collision between a ship and offshore structure is generally a complex problem and it is often impractical to perform rigorous finite element analyses to include all the effects and sequences during the collision. The structural behavior of a fixed cylindrical type offshore substructure with a seawater fluid part has a simpler response and small deformation due to the dissipation of impact energy. Upon applying the impact force of a ship to the cylindrical structure, the maximum acceleration, internal energy, and plastic strain are calculated for each load cases using Ls-dyna finite element software. In the maximum cases 2.0 m/s velocity, the response result for the structure was carried out to compare between having a fluid region and no fluid region. Fluid-structure interaction analysis was performed using the ALE method, which make it possible to apply a fluid region on the impact problem. The case of a fixed cylindrical type offshore structure without a seawater fluid part can be a more conservative design.

• Journal of the Korean Society for Railway
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• v.18 no.2
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• pp.139-148
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• 2015

By increasing the vertical stiffness of the rail fastening system, the dynamic wheel load of the vehicle can be increased on the ballast track, though this increases the cost of track maintenance. On the other hand, the resistance acting on the wheel is decreased, which lowers the cost of the electric power to run the train. For this reason, the determination of the optimal fastener stiffness is important when attempting to minimize the economic costs associated with both track maintenance and energy to operate the train. In this study, a numerical method for evaluating the optimal vertical stiffness of the fasteners used on ballast track is presented on the basis of the process proposed by L$\acute{o}$pez-Pita et al. They used an approximation formula while calculating the dynamic wheel load. The evaluated fastener stiffness is mainly affected by the calculated dynamic wheel load. In this study, the dynamic wheel load is more precisely evaluated with an advanced vehicle-track interaction model. An appropriate range of the stiffness of the fastener applicable to the design of ballast track along domestic high-speed lines is proposed.

• Journal of the Society of Cosmetic Scientists of Korea
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• v.30 no.3 s.47
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• pp.295-305
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• 2004

Colloid and surface chemistry have been focused on surface area and surface energy. Local surface properties such as surface density, interaction, molecular orientation and reactivity have been one of interesting subjects. Systems of such surface energy being important would be listed as association colloid, emulsion, particle dispersion, foam, and 2-D surface and film. Such nanoparticle systems would be applied to drug delivery systems and functional cosmetics with biocompatible and degradable materials, while nanoparticles having its size of several nm to micron, and wide surface area, have been accepted as a possible drug carrier because their preparation, characteristics and drug loading have been inves-tigated. The biocompatible carriers were also used for the solubilization of insoluble drugs, the enhancement of skin absorption, the block out of UV radiation, the chemical stabilization and controlled release. Nano/micro emulstion system is classified into nano/microsphere, nano/microcapsule, nano/microemulsion, polymeric micelle, liposome according to its prep-aration method and size. Specially, the preparation method and industrial applications have been introduced for polymeric micelles self-assembled in aqueous solution, nano/microapsules controlling the concentration and activity of high concen-tration and activity materials, and monolayer or multilayer liposomes carrying bioactive ingredients.

• Journal of the Korean Chemical Society
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• v.18 no.4
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• pp.223-238
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• 1974

CNDO/2 MO theoretical studies and kinetic studies of halide exchange reactions for alkylchloroformates have been carried out in order to investigate structure-reactivity relationship of alkylchloroformates. From the result of energetics, it was concluded that the most stable configuration of alkylchloroformate is that in which alkyl group and chlorine are trans to each other, and that the hindered rotation about the bond between the carbonyl carbon and alkoxy-oxygen bond is attributed to the ${\pi}-$electron delocalization. It has been found that the large charge separation is due to -M effect of carbonyl and alkoxy oxygens and-I effect of chlorine. The order of rates in solvents studied was $(CH_3)_2 > CO > CH_3CN{\gg}MeOH.$$I^->Br^->Cl^-$ in protic solvent, and of Cl^->Br^- >I^-$ in dipolar aprotic solvents. Alkyl group contribution has the decreasing order of $CH_3-> C_2H-{\gg}i-C_3H_7-.$ The solvent effect has been interpreted on the basis of initial and final state contribution. A transition state model has been suggested, and it has been proposed that the most favorable mechanism is the addition-elimination. From the results of activation parameters and electronic properties, an energy profile has been proposed. Structural factors determining reactivities of alkylchloroformates have been shown to be charge, energy level of ${\alpha}^*LUMO$ to C-Cl bond and ${\alpha}^{\ast} $antibonding strength with respect to C-Cl bond in this MO. Charge and polarizability of nucleophile, and the interaction of these effects with solvent structures are also found to be important.

• Proceedings of the Korea Water Resources Association Conference
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• 2010.05a
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• pp.565-570
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• 2010

Evapotranspriation (ET) was measured by eddy covariance method in two key ecosystems in Korea: the Seolmacheon site (a mixed forest in a complex terrain, SMK) and the Cheongmicheon site (a homogeneous rice paddy, CRK). By using the multi-year observations (SMK: Sep. 2007 - Dec. 2009, CRK: Aug. 2008 - Dec. 2009), we quantified ET and analyzed its temporal variations and control mechanisms based on the radiatively coupled combination equation. During the study period, the accumulated precipitation was about 3213 mm for the SMK site, of which about 30% (i.e., 990 mm), returned to the atmosphere as ET. At the CRK site from Jan. - Dec., 2009, the annual ET was 553 mm, which was about 40% of the annual rainfall (of 1401 mm). Both sites showed a characteristic seasonality with mid-season depression in ET that are associated with the reduced amount of available energy during the monsoon season. The decoupling parameter (${\Omega}^*$), which indicates the measure of interaction between vegetation and the atmosphere, averaged about 0.4 for the SMK site and the CRK site during the growing season. The ET from both sites was more influenced by air saturation deficit and surface conductance than available energy.

• Journal of Energy Engineering
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• v.8 no.4
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• pp.592-604
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• 1999

The steady state and dynamic characteristics of large cell area MCFC stacks were analyzed to solve the problems such as temperature difference generated in stacks and pressure difference between anode and cathode. Manipulated variables (current density, duel utilization rate, oxidant utilization rate) and controlled variables (temperature difference, anode and cathode pressure difference) which had an important effect on the MCFC stack performance were determined using operation results of two types of MCFC stacks (5kW (3,000 $\textrm{cm}^2$, 20 ea). 3kW (6,000 $\textrm{cm}^2$, 5ea)). The stability and transfer function representing system dynamics were obtained by steady state gain rate which showed the relative change between MVs and CVs. The transfer function was a 3$\times$3 matrix and a typical first order system without time delay. The optimal operating condition of large cell area MCFC stacks could be determined by analyzing dynamic characteristics. In case of a 5 kW MCFC stack, pressurized operation with recycle flow should be used to control the outlet temperature less than 68$0^{\circ}C$ and to control the MCFC system effectively. MIMO control or decoupler should be used to remove the interaction between MVs and CVs. This result will be used as important data in determining the control structure design and operation mode of large cell area MCFC systems in the future.

• Journal of the Korean Magnetics Society
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• v.26 no.1
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• pp.1-6
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• 2016

Pd has the highest magnetic susceptibility among single element metals and often shows ferromagnetism under some special environments. In this paper, we report magnetism of 5- and 9-monolayers (ML) calculated by using full-potential linearized augmented plane wave method. Exchange-correlation interaction is taken into account in local density approximation (LDA) and generalized gradient approximation (GGA) and calculational results in LDA and GGA are compared with each other. It is found that calculations by LDA are more reliable compared to those by GGA because LDA prediction of paramagnetism of bulk Pd is consistent with experiments, whereas GGA predicts wrongly ferromagnetim of bulk Pd. Calculational results in LDA on a 5-ML Pd(111) thin film shows a ferromagnetic ground state unlike a paramagnetic ground state of bulk Pd. The center Pd layer of the 5-ML Pd(111) thin film has the largest magnetic moment ($0.273{\mu}_B$) among the layers and |m| = 1 orbital states play a dominant role in stabilizing the ferromagnetism of the 5-ML Pd(111) thin film. A 9-ML Pd(111) thin film in a ferromagnetic state has almost the same total energy as in a paramagnetic state. Since the magnetization of the 9-ML Pd(111) thin film is stable, the ferromagnetic state may be meta-stable.

• Journal of the Korean Society of Radiology
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• v.13 no.2
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• pp.253-260
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• 2019

Radiation dose enhancement is a method of increasing the cross section of interaction, thus increasing the deposited dose. This can contribute to linear energy transfer, LET and relative biological effectiveness, RBE. Previous studies on dose enhancement have been mainly focused on X, ${\gamma}-rays$, but in this study, the dose enhancement was analyzed for proton using Monte Carlo simulation using MCNP6. Based on the mathematical modeling method, energy spectrum and relative intensity of spread out Bragg-peak were calculated, and evaluated dose enhancement factor and dose distribution of dose enhancement material, such as aurum and gadolinium. Dose enhancement factor of 1.085-1.120 folds in aurum, 1.047-1.091 folds in gadolinium was shown. In addition, it showed a decrease of 95% modulation range and practical range. This may lead to an uncertain dose in the tumor tissue as well as dose enhancement. Therefore, it is necessary to make appropriate corrections for spread out Bragg-peak and practical range from mass stopping power. It is expected that Monte Carlo simulation for dose enhancement will be used as basic data for in-vivo and in-vitro experiments.

• Journal of Korean Society of Coastal and Ocean Engineers
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• v.30 no.6
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• pp.253-262
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• 2018

Oscillating Water Column (OWC) Wave Energy Converters (WEC) harness electricity through a Power-Take-Off (PTO) system from the induced-airflow by seawater oscillating inside a chamber. In general, an air chamber with a relatively small cross-sectional area is required compared to seawater chamber to obtain high-velocity air in the PTO system, and in order to simulate an accurate air flow rate in the air chamber, a three-dimensional study is required. In this study, the dynamic response of OWC-WEC that is equipped with the channel of seawater exchange for the case of irregular waves has been numerically studied. The open source CFD software, OLAFLOW for the simulation of wave dynamics to the openFOAM and FOAM-extend communities, was used to simulate the interaction between the device and irregular waves. Based on the numerical simulation results, we discussed the fluctuation characteristics of three dimensional air flow in the air-chamber, wave deformation around the structure and the seawater flow inside the channel of seawater exchange. The numerical results the maximum air flow velocity in the air-chamber increases as the Ursell value of the significant wave increases, and the velocity of airflow flowing out from the inside of air chamber to the outside is greater than the speed of flowing into the air chamber from the outside.