• Proceedings of the Korean Society of Precision Engineering Conference
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• 2002.05a
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• pp.652-655
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• 2002

The embedded atom method based on the density functional theory is used for calculating ground state properties of realistic metal systems. In this paper, we had corrected constitutive formulae and parameters on the palladium for the purpose of doing Embedded Atom Method analysis. And then we have computed the properties of the palladium on the fundamental scale of the atomic structure. In result, simulated ground state properties, such as the lattice constant, elastics constants and the sublimation energy, show good agreement with Daw's simulation data and with experimental data.

• Journal of Energy Engineering
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• v.2 no.3
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• pp.276-284
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• 1993

This study is to obtain some basic data which are prerequisite for the conceptual design of gasification process based on entrained-bed type gasifier. The Gibbs free energy minimization method is used to analyze the chemical equilibrium in the gasifier. The modeling results which consider the conventional mass balance and heat balance are compared with the experimental data published by Electric Power Research Institute. The analysis shows that the reaction in a entrained-bed gasifier is influenced mainly by the amount of oxidant, by the temperature of gasifier and by the type of coals.

• Transactions of the Korean hydrogen and new energy society
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• v.18 no.3
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• pp.256-264
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• 2007

In order to calculate the relation between the hydrogen and the hydrogen absorption metals in the atomic level, Embedded Atom Method(EAM) is recommended. In this study, we had constructed the EAM programs from constitutive formulas and parameters of the hydrogen and palladium for the purpose of predicting the expansion behavior on hydrogen absorbing in the geometric shape of hydrogen absorption metals, as palladium bars and plates. And the EAM analyses data were compared with the experiment data by using electrochemical method. As results, it is note that the expansion rate in thickness of the palladium plate model by EAM analyses is about 4 times larger than width and length, be similar to experiment results. Also, in the microscopic and macroscopic level the expansion behavior through EAM analyses show good agreement with experiment data.

• Journal of Korean Society of Coastal and Ocean Engineers
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• v.13 no.3
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• pp.209-229
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• 2001

Simultaneous field measurements of short-period and long-period waves were made at five stations inside or outside Okkye Harbor, which is located in the east coast of Korea. Based on the measured data, spacial and temporal variations of the long-period wave energy were examined. Three smoothing methods were examined for the spectral estimates: fixed interval averaging method, incremental interval averaging method, and moving averaging method. It was shown that a proper smoothing method should be chosen depending on the period of first resonant mode and the length of data being used. By comparing the results obtained using the long-term data with those obtained using two-day data, we showed that it is necessary to analyze the data of calm seas and storm seas separately. The Helmholtz resonant period in Okkye Harbor was found to be about 9.6 minutes with its relative amplification ratio of 9 to 10, and local amplifications were apparent at the periods of 1.2 to 1.3 minutes and 0.7 minute. During calm seas, both at the harbor entrance and inside the harbor the energy of the waves of 9 minutes or longer period was larger than the infra-gravity wave energy by more than 100 times. However, during storm seas the energy level was very high all over the period band, and local amplification was larger than that during calm seas by more than 100 times, especially inside the harbor, Finally it was shown that the energies of the Helmholtz resonant mode and the infra-gravity waves of 1 to 2 minutes are proportional to the storm wave height.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 1997.10a
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• pp.572-575
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• 1997

The embedded atom method based on density functional theory was developed as a new means for calculating ground state properties of realistic metal system by Murray S. Daw, Stephen M. Foiles and Michael I. Baskes. In the paper, we had corrected constitutive formulae and parameters on the nickel for the purpose of doing Embedded Atom Method analysis. And then we have computed the properties of the nickel on the fundamental scale of the atomic structure. In result, simulated ground state properties, such as the lattice constant, elastics constants and sublimation energy, show good agreement with Daw's simulation data and with experimental data.

• Transactions of the Korean hydrogen and new energy society
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• v.15 no.4
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• pp.257-265
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• 2004

Numerical analysis, as EAM(Embedded Atom Method), in the atomic level is necessary to analyze the relation between the hydrogen and hydrogen absorption metals. EAM established on density functional theory was developed as a new means for calculating various properties and phenomena of realistic metal systems. In this study, we had constructed the EAM program from constitutive formulae and parameters of the hydrogen, nickel and palladium for the purpose of predicting the expansion behavior on hydrogen absorbing. In result, not only the ground state properties of metals but also lattice constants and the volume expansion ratio of metal hydrides show good agreement with Daw's data and experiment data.

• Transactions of the Korean Society of Mechanical Engineers
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• v.11 no.1
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• pp.177-188
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• 1987

A compute program based on the minimization of total Gibbs' free energy and enthalpy balance was developed to calculate the chemical equilibrium composition and adiabatic flame temperature, especially stressed on NO and CO concentration of Heavy oil. Twenty four components of combustion gases which would be produced from the combustion of Heavy oil were chosen and utilized for the products composition analysis of competing combustion reaction. As the results, following conclusions were turned out; (1) Maximum adiabatic flame temperature was found around to be 2900K, when the stoichiometric air ratio was 0.8. (2) Maximum NO quantity in adiabatic process was occurred when supplied air quantity was around 120% of theoretical air requirement. (3) NO and CO quantities were increased with combustion gas temperature at constant stoichiometric air ratio. (4) At constant temperature of combustion gas, NO quantity was increased and Co quantity was decreased with supplied air quantity.

• Korean Journal of Materials Research
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• v.5 no.6
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• pp.657-666
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• 1995

Chemical vapor deposition of copper from the Cu(hfac)$_2$, Cu(II) hexafluoroacetylacetonate precursor, has been thermodynamically investigated by the minimization of Gibbs free energy of the system. For the Cu(hfac)$_2$-Ar system, carbon incorporation into the deposited films was observed in all the process conditions, which is presumably inherent from the thermal decomposition of the Cu(hfac)$_2$, precursor. For the Cu(hfac)$_2$-H$_2$system, lower temperatures were required than those of the Cu(hfac)$_2$-Ar system for the depositon of the copper films. Furthermore, we identified that the appearances of the condensed phases were sequentially changed from the codeposits of C(s)+CuF(s) to C(s)+CuF(s)+Cu(s), C(s)+Cu(s), Cu(s), and C(s), when the H$_2$input ratio and th reaction temperature were increased.