• Bulletin of the Korean Chemical Society
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• v.28 no.9
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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.

• Korean Journal of Air-Conditioning and Refrigeration Engineering
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• v.12 no.7
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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.

• Journal of Industrial Technology
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• v.18
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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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• v.14 no.1
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• pp.10-16
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• 1982

The significant structure theory of liquids has been successfully applied to liquid gallium. In this work, we have assumed that two structures exist simultaneously in liquid gallium. One is considered as loosely close packed $\beta$-Ga-like structure and the other is the remainder of solid $\alpha$-Ga or $\alpha$-Ga-like structure. This two structural model is introduced to construct the liquid partition function. Using the partition function, the thermodynamic and transport properties are calculated over a wide temperature range. The calculated results are quite satisfactory when compared with the experimental results.

• Journal of the Korean Physical Society
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• v.73 no.9
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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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• v.6 no.6
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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.

• The Transactions of the Korean Institute of Electrical Engineers C
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• v.51 no.6
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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.

• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• v.9 no.2
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• pp.677-680
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• 2005

In numerical analysis on the thermal performance of the heat exchanger with phase change fluids, the numerical values of thermodynamic properties are needed. But the steam table should be modeled properly as the direct use of thermodynamic properties of the steam table is impossible. In this study the function approximation characteristics of neural networks was used in modeling the saturated vapor region of refrigerant R12. The neural network consists of one input layer with one node, two hidden layers with 10 and 20 nodes each and one output layer with 7 nodes. Input can be both saturation temperature and saturation pressure and two cases were examined. The proposed model gives percentage error of ${\pm}$0.005% for enthalpy and entropy, ${\pm}$0.02% for specific volume and ${\pm}$0.02% for saturation pressure and saturation temperature except several points. From this results neural network could be a powerful method in function approximation of saturated vapor region of R12.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.15 no.2
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• pp.413-418
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• 2011

The thermodynamic properties of steam table are obtained by measurement or approximate calculation under appropriate assumptions. Therefore they are supposed to have basic measurement errors. And thermodynamic properties should be modeled through function approximation for using in numerical analysis. In order to make noised thermodynamic properties corresponding to measurement errors, random numbers are generated, adjusted to appropriate magnitudes and added to original thermodynamic properties. Both neural networks and quadratic spline interpolation method are introduced for function approximation of these modified thermodynamic properties in the saturated water based on pressure and temperature. In analysis spline interpolation method gives much less relative errors than neural networks at both ends of data. Excluding the both ends of data, the relative errors of neural networks is generally within ${\pm}0.2%$ and those of spline interpolation method within ${\pm}0.5$~1.5%. This means that the neural networks give smaller relative errors compared with quadratic spline interpolation method within range of use. From this fact it was confirmed that the neural networks trace the original values better than the quadratic interpolation method and neural networks are more appropriate method in modelling the saturated steam table.

• Atmosphere
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• v.19 no.4
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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.