• 한국태양에너지학회 논문집
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• 제23권4호
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• pp.45-54
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• 2003

For cooling of double effect absorption heat pump system of solar heating source, analysis of thermodynamic design data has been done to find the property of Libr-water + ethylene Glycol mixture for working fluid by computer simulation. Derived thermodynamic design data, enthalpy based coefficient of performance and flow ratio for possible combinations of operating temperature for water - LiBr and Ethylene Glycol mixture ($H_2O$ : CHO ratio 10:1 by mole) by computer simulation are done. The obtained results, COP and mass flow ratio of the water - lithium bromide - ethylene glycol system, are compared with data for the water-Libr pair solution.

• 한국태양에너지학회 논문집
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• 제22권4호
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• pp.51-61
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• 2002

Analysis of thermodynamic design data of double effect solar absorption heat pump system for heating has been done to find the property of Libr-water + ethylene Glycol mixture for working fluid by computer simulation. Derived thermodynamic design data. enthalpy based coefficient of performance and flow ratio for possible combinations of operating temperature for water - LiBr and Ethylene Glycol mixture (H2O: CHO ratio 10:1 by mole) by computer simulation. The obtained results, COP and mass flow ratio of the water-lithium bromide-ethylene glycol system, are compared with data for the water-Libr pair solution.

• Bulletin of the Korean Chemical Society
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• 제18권5호
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• pp.501-509
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• 1997

In recent papers[Bull. Kor. Chem. Soc. 1996, 17, 735; ibid 1997, 18, 478] we reported results of molecular dynamics (MD) simulations for the thermodynamic, structural, and dynamic properties of liquid normal alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the corresponding properties of liquid branched-chain alkanes using the same models. The thermodynamic property reflects that the intermolecular interactions become weaker as the shape of the molecule tends to approach that of a sphere and the surface area decreases with branching. Not like observed in the straight-chain alkanes, the structural properties of model Ⅲ from the site-site radial distribution function, the distribution functions of the average end-to-end distance and the root-mean-squared radii of gyration are not much different from those of models Ⅰ and Ⅱ. The branching effect on the self diffusion of liquid alkanes is well predicted from our MD simulation results but not on the viscosity and thermal conductivity.

• 한국자기공명학회논문지
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• 제23권2호
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• pp.40-45
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• 2019

The phase transition temperatures and thermodynamic properties of $(NH_4)_2MnCl_4{\cdot}2H_2O$ grown by the slow evaporation method were studied using differential scanning calorimetry and thermogravimetric analysis. A structural phase transition occurred at temperature $T_{C1}$ (=264 K), whereas the changes at $T_{C2}$ (=460 K) and $T_{C3}$ (=475 K) seemed to be chemical changes caused by thermal decomposition. In addition, the chemical shift and the spin-lattice relaxation time $T_{1{\rho}}$ were investigated using $^1H$ magic-angle spinning nuclear magnetic resonance (MAS NMR), in order to understand the role of $NH_4{^+}$ and $H_2O$. The rise in $T_{1{\rho}}$ with temperature was related to variations in the symmetry of the surrounding $H_2O$ and $NH_4{^+}$.

• 설비공학논문집
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• 제7권1호
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• pp.120-131
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• 1995

Thermodynamic analysis of extraction process from the constant pressure LNG(Liquefied Natural Gas) vessel was performed in this study. LNG was assumed as a binary mixture of 90% methane and 10% ethane by mole fraction. The thermodynamic properties such as temperature, composition, specific volume and the amount of cold energy were predicted during extraction process. Pressure as a parameter ranges from 101.3kPa to 2000kPa. The result shows the peculiar phenomena for the LNG as a mixture. Both vapor and liquid extraction processes were investigated by a computer model. The property changes are negligible in the liquid extraction process. For the vapor extraction process, the temperature in the vessel increases rapidly and the extracted composition of methane decreases rapidly near the end of extracting process. Specific volume of vapor has the maximum and that of liquid has the minimum during the process. When pressure is increased, specific volume of vapor decreases and that of liquid increases. It was found that specific volume of vapor phase had a major effect on the heat absorption at constant pressure during vapor extraction process. If the pressure of the vessel increases, the total cold energy which can be utilized from LNG decreased.

• Bulletin of the Korean Chemical Society
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• 제30권2호
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• pp.423-428
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• 2009

The comparative study of three calix[4]heterocycles (calix[4]pyrrole, calix[4]furan, and calix[4]thiophene) has been theoretically performed by using high-level density functional theory (DFT) at the MPWB1K/6-311G$^{**}$//B3LYP/6- 311G$^{**}$ level. The effect of different hetero-atoms (nitrogen, oxygen, and sulfur) placed in the heterocycles on the conformational flexibility, thermodynamic stability order, cavity sizes, charge distributions, and binding propensities are examined. The thermodynamic stability differences between the conformers are found to be much greater in calix[4]pyrrole compared to those in calix[4]furan and calix[4]thiophene. Relatively larger NH group and higher dipole of a pyrrole ring in calix[4]pyrrole contribute to the higher energy barrier for the conformational conversions and relatively rigid potential energy surface compared to the case of calix[4]furan and calix[4]thiophene. The computational results herein provide theoretical understanding of the conformational flexibility and the thermodynamic nature which can be applied to understand the complexation behavior of the three calix[4]heterocycles.

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

• 대한전기학회논문지
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• 제45권3호
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• pp.415-425
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• 1996

This study presents an analytical method of solving the behaviors of arc plasma in a nozzle constricting transferred-type torch and purposes to obtain the basic data for the design of a plasma torch, which can be obtained from the temperature, pressure, velocities and voltage distributions. We have to solve some conservation equations simultaneously and need to know the exact thermal gas properties in order to obtain the correct behaviors of arc plasma. It is also necessary to give the relevant physical or geometric boundary conditions. For the simplicity of analysis, we assumed that (a) the plasma flow is laminar, (b)the local thermodynamic equilibrium, i.e. LTE, prevails over the entire arc column region. The electrode sheath effects were neglected and the nozzle area was excluded from the analysis by assuming that the current flow into the nozzle is zero. We solved the momentum transfer equation including the self-magnetic pinch effect, and obtained the temperature distribution from the energy conservation equation. From this temperature, we could get arc voltage distribution. (author). refs., figs., tabs.

• 대한기계학회논문집
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• 제15권6호
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• pp.2189-2205
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• 1991

본 연구에서는 혼합냉매의 열역학적 물성치를 정확하게 예측하기 위하여 척력 과 인력항으로 된 간단한 형태의 상태방정식을 택하고 이를 이용하여 순수성분에 대한 열역학적 물성치 자료와 혼합냉매에 대한 기액평형상태 자료를 이용하여 혼합물에 대 한 열역학적 물성치를 보다 더욱 정확하게 예측 할 수 있는 방법에 관해 연구하고자 한다.혼합냉매에 대한 상태방정식과 이상기체 상태의 비열자료를 기초로 열역학적 관계식을 이용하여, 압력-엔탈피, 온도-엔트로피 관계를 공식화하며, 혼합냉매에 대한 열펌프 및 냉동사이클 해석에 필요한 자료를 제시한다.

• 설비공학논문집
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• 제5권2호
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• pp.141-155
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• 1993

Thermodynamic properties of R-32 are calculated and its refrigeration performance is evaluated for the purpose the feasibility study of replacing R-22 with R-32. (1) Refrigeration effect of R-32 is superior to that of R-22 because heat of evaporation of R 32 is about 50% higher than that of R-22. However, COP of R-32 system is 10-30% lower than that of R-22 system. It is mainly attributed to the vapor pressore of R-32 being about 62% higher than R-22. (2) Since the pressure ratio and the specific heat ratio of R-32 system is higher than those of R -22, compressor discharging temperature rises as high as to $130-150^{\circ}C$. It may cause mechanical failure of compressor due to the breakdown of lubricant. Compressor should be improved to lower the temperature if R-32 is to replace R-22. (3) Averaged two-phase heat transfer coefficient of R-32 is about 10-20% higher than that of R-22. It may assume better heat exchanger effectiveness but not guarantee the better COP of R-32 system than R-22. (4) The high vapor pressure is the first reason to drop R-32 out of the line of R-22 alternative refrigerant. So, refrigerant mixtures based on R-32 are recommended to adjust the vapor pressure first and keep superior volumetric capacity of R-32.