• Bulletin of the Korean Chemical Society
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• v.20 no.8
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• pp.897-904
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• 1999

We have presented the thermodynamic, structural and dynamic properties of liquid pentane isomers - normal pentane, isopentane, and neopentane - using an expanded collapsed atomic model. The thermodynamic properties show that the intermolecular interactions become weaker as the molecular shape becomes more nearly spherical and the surface area decreases with branching. The structural properties are well predicted from the site-site radial, the average end-to-end distance, and the root-mean-squared radius of gyration distribution func-tions. The dynamic properties are obtained from the time correlation functions - the mean square displacement (MSD), the velocity auto-correlation (VAC), the cosine (CAC), the stress (SAC), the pressure (PAC), and the heat flux auto-correlation (HFAC) functions - of liquid pentane isomers. Two self-diffusion coefficients of liquid pentane isomers calculated from the MSD's via the Einstein equation and the VAC's via the Green-Kubo relation show the same trend but do not coincide with the branching effect on self-diffusion. The rotational re-laxation time of liquid pentane isomers obtained from the CAC's decreases monotonously as branching increases. Two kinds of viscosities of liquid pentane isomers calculated from the SAC and PAC functions via the Green-Kubo relation have the same trend compared with the experimental results. The thermal conductivity calculated from the HFAC increases as branching increases.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2011.04a
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• pp.89-92
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• 2011

The modeling of thermodynamic non-idealities and transport anomalies is a crucial prerequisite to realistically simulate the mixing and combustion processes of liquid propellants injected above critical pressures. This study has developed a specific set of subroutines to calculate the thermodynamic and transport properties based on the generalized cubic equation of state (EoS) in a coupled manner with the standard chemical kinetics packages (Chemkin). The existing flamelet analysis code is extended with the real-fluid package and applied to numerical investigation of local flame structures of kerosene and liquid oxygen at high pressure conditions relevant to the actual rocket engines.

• Proceedings of the Korea Concrete Institute Conference
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• 1994.04a
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• pp.91-96
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• 1994

The growth and propagation of microcracks existed in concrete cause failure of concrete. This is called "damage". The concepts of two principles, equivalent strain principle and equivalent energy principle, are reviewed and compared in the case of uniaxial compressior to concrete. The damage evolution law and constitutive equation are derived by using the Helmholz free energy and the dissipation potential by means of the thermodynamic principles.rinciples.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.13 no.2
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• pp.51-55
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• 2003

The interrelation into nucleation and thermodynamic parameters of solutions has been established by plotting of various dependencies: the enthalpy of dissolution, solubility product and super-solubility on ionic salt radii and also the extent of deviation from an ideal Debye -Huckel model of electrolyte solution on solubility product. The possible methods of perfect crystal growth from aqueous solution have been found a priori by separating of known set of pair values of solubility and super-solubility into no less than six-nine characteristic and distinctive sub-sets.

• Journal of the Korean Chemical Society
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• v.52 no.6
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• pp.608-613
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• 2008

• Journal of Astronomy and Space Sciences
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• v.7 no.1
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• pp.1-10
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• 1990

The thermodynamic distribution of the vibrational states of ozone coupled with anharmonic predissociation produces an unusual isotopomeric pattern of oxygen molecules. The model presented here explains the experimental data obtained from the electric discharge of oxygen gas to produce ozone condensed on a quartz at 77K.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2004.03a
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• pp.234-239
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• 2004

In the development of rocket turbo-pump, cavitation at the inducer is one of the major problems. Cryogenic fluids are commonly used for rocket propellant, therefore, thermodynamic effect becomes noticeable compared to conventional water cavitation. In the present study, a numerical simulation method for cryogenic cavitation is proposed, which reveals the difference between cryogenic and water cavitation.

• Proceedings of the Korean Information Science Society Conference
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• 2003.10b
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• pp.772-774
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• 2003

DNA/DNA의 연쇄 결합 반응에 대한 시뮬레이션을 열역학적 데이터를 이용하여 구현하였다. 1-Base의 non Watson-Crick 결합과, dangling end(결합이 이루어진 두개의 DNA strand 중 한쪽 끝이 다른 쪽 끝보다 길거나 짧은 경우)를 허용하는 nearest-neighbor model을 사용하여 구현된 이 모델에서는 한번의 hybridization만을 예측하는 것이 아니라 연속적인 결합 반응의 시뮬레이션이 가능하다. 이를 통해서 분자 알고리즘의 설계와 검증이 가능할 뿐만 아니라, cross-homology의 검사를 통한 시퀀스의 검증까지도 가능하다. 이러한 in silico 에서의 접근 방식은 효율적인 분자 알고리즘의 개발과 신뢰성 있는 시퀀스의 설계에 도움이 될 수 있다.

• Journal of the korean Society of Automotive Engineers
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• v.9 no.1
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• pp.69-76
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• 1987

This paper deals with the theoretical prediction and cyclic variation of combustion characteristics in a four stroke, single0cylinder, diesel engine. Theoretical calculations employed a simple empirical model of analysis of energy equation for the thermodynamic system of engine cylinder. The cyclic variation of combustion characteristics is investigated, in term of frequency distribution and standard deviation of peak characteristics, as obtained by combustion analyzer system. The results of theoretical prediction are shown to be in close agreement with the experimental data. The effect of fuel injection timing, engine speed, cooling water temperature, and the compression ratio on the cyclic variations of combustion characteristics were discussed.

• Journal of Industrial Technology
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• v.21 no.B
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• pp.31-35
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• 2001

The phase forming ability and formation enthalpies(${\Delta}H$) of Si-M(M = Ti, Cu, Ni, Zr) compound alloys were predicted by Miedema's model. The silicon compound alloys were synthesized by mechanical alloying and then characterized for the phase formation by X -ray diffraction. The electrochemical properties as the anode materials for lithium ion batteries were investigated using a galvanostatic method. It appears that the electrochemical characteristics of Si-M alloys can be predicted from the thermodynamic criteria for the phase formation using the Miedema's model.