• Bulletin of the Korean Chemical Society
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• 제28권9호
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• pp.1539-1544
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• 2007

1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations show that B3LYP/6-311G** method can reproduce the structural parameters. The electronic absorption spectra have been predicted based on the optimized structure by using 6-311G** and 6-311++G** basis sets and compared with the experimental values. The results indicate that TD-DFT method can only predict the electronic absorption spectra of the system studied here approximately. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between ,C0p,m,S0m,H0m and temperature.

• 설비공학논문집
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• 제12권7호
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• pp.649-658
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• 2000

Thermodynamic modeling of low-pressure scroll compressor was developed by combining continuity and energy conservation equation. Suction gas heating was considered using energy balance inside the low pressure shell. Pressure, temperature and mass of refrigerant-22 as a function of orbiting angle were calculated by solving the governing equations using fourth order Rung-Kutta scheme. Motor efficiency was taken by experiments with a variation of frequency. The developed model was applied to the analysis of an inverter driven scroll compressor with a variation of frequency, pressure ratio and operating conditions. The model was verified with the experimental results at the same operating conditions. The developed model was adequate to predict performance of the inverter driven scroll compressor as a function of operating conditions. Calculated parameters from the model were discharge temperature, mass flow rate, power input, COP, and thermodynamic properties with respect to orbiting angle. To enhance the performance of a scroll compressor, it is essential to diminish leakage at low frequency level and improve the mechanical efficiency at high frequency level.

• 산업기술연구
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• 제18권
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• pp.267-275
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• 1998

Continuous thermodynamics has been applied for modeling of phase equilibria in multicomponent mixtures, to avoid disadvantages of the pseudo-component and key-component method. In this paper continuous thermodynamic relations formulated by using the Pate-Teja equation of state were adopted for calculations of phase equilibria in natural gas mixtures, crude oil mixtures and mixtures extracted by supercritical $CO_2$ fluids. Calculations of phase equilibria were performed by two procedures ; a moment method coupled with the beta distribution function and a quadrature method combined with Gaussian-Legendre polynomials. Calculated results were compared with experimental data. It was showed that continuous thermodynamic frameworks considered in this paper were well-matched to experimental data.

• Nuclear Engineering and Technology
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• 제14권1호
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• pp.10-16
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• 1982

액체특성구조이론을 액체 갈륨의 구조와 성질연구에 적용하였다. 이 연구에서 액체 Ga 속에는 $\beta$-Ga와 비슷한 구조와 $\alpha$-Ga와 비슷한 구조의 두가지가 있다는 가정을 하여 액체분배함수를 구하였다. 이를 사용하여 넓은 온도 범위에서 액체 Ga의 열역학적 및 수송학적 성질을 구하였다. 계산결과는 실험치와 잘 일치함을 보여주고 있다.

• Journal of the Korean Physical Society
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• 제73권9호
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• pp.1211-1218
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• 2018

Within the framework of the modified factorization method, we solve the $Schr{\ddot{o}}dinger$ equation with the modified Yukawa potential. The energy spectrum is obtained using the Pekeris approximation scheme for the centrifugal term. The thermodynamic properties, including the vibrational partition function, vibrational mean energy, vibrational mean free energy, vibrational specific heat capacity and vibrational entropy, are calculated. As a special case, we compare our result with that work of Dong [Int. J. Quant. Chem. 107, 366 (2007)] and find good agreement.

• Bulletin of the Korean Chemical Society
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• 제6권6호
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• pp.337-343
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• 1985

A statistical mechanical approach to elucidate the solvent effects on the high polymer solutions has been carried out on the basis of the simple model of liquids improved by Pak. In our works, the partition function of the polymer solutions is formulated by the lattice model and our simple treatment of liquid structures. For the ideal polymer solutions proposed by Flory, thermodynamic functions of the polymer solutions are obtained and equations of mixing properties and partial molar quantities are derived from the presented partition function of the polymer solutions. Partial molar quantities are calculated for the rubber solutions in carbon disulfide, benzene and carbon tetrachloride. Comparisons have been made between our equations and those of Flory's original paper for partial molar properties of the rubber-benzene system. Comparing the experimental data of the osmotic pressure of polystyrene-cyclohexane system with our calculated values and those of Flory's, our values fit to the agreeable degrees better than those of Flory's.

• 대한전기학회논문지:전기물성ㆍ응용부문C
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• 제51권6호
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• pp.265-270
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• 2002

The determination of DNA hybridization reaction can apply the molecular biology research, clinic diagnostics, bioengineering, environment monitoring, food science and application area. So, the improvement of DNA hybridization detection method is very important for the determination of this hybridization reaction. Several molecular biological techniques require accurate predictions of matched versus mismatched hybridization thermodynamics, such as PCR, sequencing by hybridization, gene diagnostics and antisense oligonucleotide probes. In addition, recent developments of oligonucleotide chip arrays as means for biochemical assays and DNA sequencing requires accurate knowledge of hybridization thermodynamics and population ratios at matched and mismatched target sites. In this study, we report the characteristics of the probe and matched, mismatched target oligonucleotide hybridization reaction using thermodynamic method. Thermodynamic of 5 oligonucleotides with central and terminal mismatch sequences were obtained by measured UV-absorbance as a function of temperature. The data show that the nearest-neighbor base-pair model is adequate for predicting thermodynamics of oligonucleotides with average deviations for $\Delta$H$^{0}$ , $\Delta$S$^{0}$ , $\Delta$G$_{37}$ $^{0}$ and T$_{m}$, respectively.>$^{0}$ and T$_{m}$, respectively.

• 한국정보통신학회:학술대회논문집
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• 한국해양정보통신학회 2005년도 추계종합학술대회
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• pp.677-680
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• 2005

유체의 상변화를 이용하는 냉난방장치 등의 열장치에 대한 열역학적인 성능평가는 열역학적 성질들에 대한 구체적인 수치값을 필요로 한다. 그러나 이러한 열역학적 성질들을 제공하는 증기표를 그대로는 사용할 수 없기 때문에 효과적인 모델링이 필요하다. 본 연구에서는 신경회로망의 함수근사 특성을 이용하여 냉방장치의 매질로 사용되는 냉매(R12)의 포화증기 영역을 모델링하였다. 냉매 R12의 포화증기 영역의 함수근사 해석을 위하여 1개의 노드를 가진 입력층에 대하여 7개의 노드를 가진 출력층을 기본으로 하여, 각각 10개와 20개의 노드를 가진 두 개의 은닉층을 가진 회로망을 구성하였다. 또한 입력이 온도와 압력 두 가지의 경우에 대하여 검토하였다. 제안된 신경회로망을 사용한 결과 엔탈피, 엔트로피의 백분율오차가 대부분 ${\pm}$0.005%, 비체적은 ${\pm}$0.02%, 압력과 온도는 특별한 몇 개를 제외하고는 ${\pm}$0.02% 범위 내로 수렴되었다. 이 결과로부터 냉매를 함수근사하는데 있어서 신경회로망이 아주 강력한 수단이 될 수 있음을 확인하였다.

• 한국정보통신학회논문지
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• 제15권2호
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• pp.413-418
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• 2011

증기표의 상태량들은 실험을 통하여 얻어진 값이거나 적절한 가정하에서 근사적으로 계산된 값이다. 따라서 증기표의 상태량들은 기본적으로 오차를 가지고 있다. 또한 이러한 상태량을 수치해석에서 사용하기 위하여는 함수 근사를 통하여 모델링하여야 한다. 본 연구에서는 포화증기표에 대해 난수를 적절한 크기로 조절한 다음 원래의 성질들에 더하여 인위적으로 노이즈가 포함된 데이터를 만들어 측정오차를 포함하는 상태량의 대용으로 사용했다. 이 데이터의 모델링에는 신경회로망과 2차 스플라인 보간법을 사용되었다. 해석 결과 양단에서는 스플라인 보간법이 신경회로망보다 훨씬 더 적은 상대오차를 보였으며, 양단을 제외하면 신경회로망은 대체로 ${\pm}0.2%$, 스플라인 보간법은 ${\pm}0.5$~1.5%의 오차를 보였다. 이것은 사용 범위에서는 신경회로망이 스플라인 보간법보다 훨씬 더 적은 상대오차를 가진다는 것을 의미한다. 이 결과로부터 신경회로망이 스플라인 보간법보다 원래의 값은 더 잘 추적할 수 있으며, 신경회로망이 포화증기표의 모델링에 더 적절한 방법이라는 사실을 확인하였다.

• 대기
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• 제19권4호
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• pp.297-307
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• 2009

The synoptic structures and the dynamic and thermodynamic characteristics of Changma in 2007 are investigated using the ECMWF analysis data and the radiosonde data from KEOP-2007 IOP. The enhancement of the North-Pacific High into the Korean peninsula and the retreat of the Okhotsk High are shown during the onset of Changma and the change of wind component from southwesterly to northwesterly is appeared during the end of Changma. The baroclinic atmosphere is dominant during Changma at most regions over the Korean peninsula except at Gosan and Sokcho. The quasi-barotropic atmosphere is induced at Gosan by warm air mass and Sokcho by cold air mass. Precipitation in the Korean peninsula occurs when dynamic instability is strengthened as the baroclinic and qusi-barotropic structure is weakened. An empirical orthogonal function (EOF) analysis is performed to find the dominant modes of variability in Changma. The first EOF explains the onset of Changma. The second EOF is related to the discrimination for existence and nonexistence of precipitation during Changma period according to the alternation of equivalent potential temperature between middle and lower atmosphere.