• Bulletin of the Korean Chemical Society
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• 제34권10호
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• pp.2931-2936
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• 2013

This paper presents results for the calculation of transport properties of noble gases (He, Ne, Ar, Kr, and Xe) at 273.15 K and 1.00 atm using equilibrium molecular dynamics (EMD) simulations through a Lennard-Jones (LJ) intermolecular potential. We have utilized the revised Green-Kubo formulas for the stress (SAC) and the heat-flux auto-correlation (HFAC) functions to estimate the viscosities (${\eta}$) and thermal conductivities (${\lambda}$) of noble gases. The original Green-Kubo formula was employed for diffusion coefficients (D). The results for transport properties (D, ${\eta}$, and ${\lambda}$) of noble gases at 273.15 and 1.00 atm obtained from our EMD simulations are in a good agreement with the rigorous results of the kinetic theory and the experimental data. The radial distribution functions, mean square displacements, and velocity auto-correlation functions of noble gases are remarkably different from those of liquid argon at 94.4 K and 1.374 $g/cm^3$.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2000년도 하계학술대회 논문집 B
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• pp.810-812
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• 2000

Superconducting transmission cable is one of interesting part in power application using high temperature superconducting wire as transformer. One important parameter in HTS cable design is transport current distribution because it is related with current transmission capacity and loss. In this paper, we calculate inductance and current distribution for 4-layer cable using the electric circuit model and compare calculation results of transport current losses by monoblock model and Norris equation

• 대한조선학회지
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• 제19권4호
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• pp.47-52
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• 1982

The present paper gives numerical results of 2-D hydrodynamic forces on twin cylinders oscillating on a free surface in a deep water. The singularity distribution method is applied to determine a stream function. Based on the 2-D results the vertical motion responses of a catamaran model(ASR 5061) moving in regular head seas are estimated by using Ordinary Strip Method(O.S.M.). Numerical results show in general good agreements with Jones' theoretical and experimental results except those the resonance frequency.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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• pp.311.2-311.2
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• 2013

Transmutation characteristics of minor actinides in a transmutation reactor based on a Low Aspect Ratio (LAR) tokamak are investigated. One-dimensional neutron transport and burn-up calculation coupled with the tokamak systems analysis were performed to find the optimal system parameters. The dependence of the transmutation characteristics such as neutron multiplication factor, produced power and transmutation rate on an aspect ratio A in the range of 1.5 to 2.0 was investigated. By adding Pu239 in the transmutation blanket as a neutron multiplication material, it was shown that the one unit of the transmutation reactor based on the LAR tokamak producing fusion power of 150 MWth can destroy the minor actinides contained in the spent fuels produced from more than 19 units of l GWe PWRs with production of the power being in the range of 0.9 - 3.4 GWth.

• Bulletin of the Korean Chemical Society
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• 제18권9호
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• pp.981-985
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• 1997

13C, 15N, and 29Si NMR chemical shifts have been computed for selected X-substituted silatranes (X=Cl, F, H, CH3) using Gauge-Including Atomic Orbitals (GIAO) at the Hartree-Fock level of theory. The isotropic 13C chemical shifts are largely insensitive to substituent-induced structural changes. In this study, the isotropic 13C chemical shifts between 1-methyl- and 1-hydrogensilatranes by GIAO-SCF calculation at the HF/6-31G level are very similar. But the results of 1-chloro- and 1-fluorosilatranes are about 4 ppm different from the experimental values. In contrast, the isotropic 15N and 29Si chemical shifts and the chemical shielding tensors are quite sensitive to substituent-induced structural changes. These trends are consistent with those of the experiment. The isotropic 15N chemical shift demonstrates a very clear correlation with Si-N distance. But in case of 29Si the correlations are not as clean as for the 15N chemical shift; the calculated variation in the 29Si chemical shift is much larger.

• Journal of applied mathematics & informatics
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• 제41권4호
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• pp.811-819
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• 2023

In this research we have used the definition of standard fractional vector cross product to obtain fractional curl and fractional field of a standing wave, a travelling wave, a transverse wave, a vector field in xy plane, a complex vector field and an electric field. Fractional curl and fractional field for a complex order are also discussed. We have supported the study with calculation of impedance at γ = 0, 0 < γ < 1, γ = 1. The formula discussed in this paper are useful for study of polarization, reflection, impedance, boundary conditions where fractional solutions have applications.

• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.881-886
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• 2010

A novel Schiff base N-(2,4-dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra and UV-vis spectrum. The crystal belongs to monoclinic with space group P21/n. The molecules are connected via intermolecular O-$H{\cdots}O$ hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular N-$H{\cdots}O$ hydrogen bonds. weak intermolecular C-$H{\cdots}O$ hydrogen bonds link the molecules into intriguing 3D framework. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6-31G(d) basis set. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.

• 한국기후변화학회지
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• 제6권3호
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• pp.175-184
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• 2015

In this study GC and PAS were used to calculate $N_2O$ concentration of exhaust gas from Wood Chip combustion system. Fuel supplied to the incinerator was collected and analyzed and then the analysis result was used to calculate $N_2O$ emissions. Tier 3 and Tier 4 Method were used to calculate the $N_2O$ emissions. Plant's Specific emission factor of $N_2O$ by Tier 3 Method was 0.35 kg/TJ, while default emission factor of Wood?Wood Waste proposed by 2006 IPCC G/L was 4 kg/TJ. So the $N_2O$ emission factor of this study was 3.65 kg/TJ lower compared to the IPCC G/L. The total emissions calculated by Plant's specific emission factor was 4.22 kg during the measuring period, but by Tier 4 Method it was 7.88 kg. This difference in emissions was caused by the difference of continuous measuring and intermittent sampling. It would be necessary to apply continuous measuring to calculate emissions of $Non-CO_2$ gas whose the density distribution is relatively high. However currently, according to the target management guideline of greenhouse gas and energy, the continuous measuring method to calculate greenhouse gas emission is applied only to $CO_2$. Therefore for reliable greenhouse gas emission calculation it would be necessary to apply continuous measuring to calculate $Non-CO_2$ gas emission.

• International Journal of Automotive Technology
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• 제4권2호
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• pp.77-86
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• 2003

How to compare the environmental damage caused by vehicles with different foe]s and drive trains\ulcorner This paper describes a methodology to assess the environmental impact of vehicles, using different approaches, and evaluating their benefits and limitations. Rating systems are analysed as tools to compare the environmental impact of vehicles, allowing decision makers to dedicate their financial and non-financial policies and support measures in function of the ecological damage. The paper is based on the "Clean Vehicles" research project, commissioned by the Brussels Capital Region via the BIM-IBGE (Brussels Institute for the Conservation of the Environment) (Van Mierlo et at., 2001). The VriJe Universiteit Brussel (ETEC) and the universite Libre do Bruxelles (CEESE) have jointly carried out the workprogramme. The most important results of this project are illustrated in this paper. First an overview of environmental, economical and technical characteristics of the different alternative fuels and drive trains is given. Afterward the basic principles to identify the environmental impact of cars are described. An outline of the considered emissions and their environmental impact leads to the definition of the calculation method, named Ecoscore. A rather simple and pragmatic approach would be stating that all alternative fuelled vehicles (LPG, CNG, EV, HEV, etc.) can be considered as ′clean′. Another basic approach is considering as ′clean′ all vehicles satisfying a stringent omission regulation like EURO IV or EEV. Such approaches however don′t tell anything about the real environmental damage of the vehicles. In the paper we describe "how should the environmental impact of vehicles be defined\ulcorner", including parameters affecting the emissions of vehicles and their influence on human beings and on the environment and "how could it be defined \ulcorner", taking into account the availability of accurate and reliable data. We take into account different damages (acid rain, photochemical air pollution, global warming. noise, etc.) and their impacts on several receptors like human beings (e.g., cancer, respiratory diseases, etc), ecosystems, or buildings. The presented methodology is based on a kind of Life Cycle Assessment (LCA) in which the contribution of all emissions to a certain damage are considered (e.g. using Exposure-Response damage function). The emissions will include oil extraction, transportation refinery, electricity production, distribution, (Well-to-Wheel approach), as well as the emission due to the production, use and dismantling of the vehicle (Cradle-to-Grave approach). The different damages will be normalized to be able to make a comparison. Hence a reference value (determined by the reference vehicle chosen) will be defined as a target value (the normalized value will thus measure a kind of Distance to Target). The contribution of the different normalized damages to a single value "Ecoscore" will be based on a panel weighting method. Some examples of the calculation of the Ecoscore for different alternative fuels and drive trains will be calculated as an illustration of the methodology.

• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1323-1328
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• 2014

Molecular structures of the various conformational stereoisomers of 2,8,14,20-cyanophenyl pyrogallol[4]arenes 1 were optimized using the mPW1PW91 (hybrid Hartree-Fock density functional) calculation method. The total electronic and Gibbs free energies and the normal vibrational frequencies of the different structures from three major conformations (CHAIR, TABLE, and 1,2-Alternate) of the four stereoisomers [1(rccc), 1(rcct), 1(rctt), and 1(rtct)] were analyzed. The mPW1PW91/6-31G(d,p) calculations suggested that $1(rcct)_{1,2-A}$, 1(rctt)CHAIR, and $1(rtct)_{CHAIR}$ were the more stable conformations of the respective stereoisomers. Hydrogen bonding is the primary factor for the relative stabilities of the various conformational isomers, and maximizing the ${\pi}-{\pi}$ interaction between the cyanophenyl rings is the secondary factor. The calculated IR spectra of the more stable conformers [$1(rctt)_{CHAIR}$, $1(rcct)_{1,2-A}$, $1(rtct)_{CHAIR}$] were compared with the experimental IR spectrum of $1(rtct)_{CHAIR}$.