• International Journal of Air-Conditioning and Refrigeration
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• v.12 no.4
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• pp.176-183
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• 2004

Systematic methods to calculate thermodynamic properties of carbon dioxide, HFC-134a and HCFC-22 are presented. First, application of a basic method to identify the saturation state with given temperature or pressure is attempted and the feasibility of auxil­iary equations is tested. Next, detailed procedures are suggested to tell a phase when tem­perature/pressure and another property are specified. Finally the Newton-Raphson method is applied to calculate unknown thermodynamic properties fixing the state with the two inde­pendent properties specified. The procedures described here are utilized to develop a computer program, which is used to find the relation between temperature and pressure with maximum isobaric heat capacity for super-critical carbon dioxide.

• Korean Journal of Air-Conditioning and Refrigeration Engineering
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• v.15 no.5
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• pp.389-396
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• 2003

Systematic methods to calculate thermodynamic properties of carbon dioxide, HFC-l34a and HCFC-22 are presented. First, application of a basic method to identify the saturation state with given temperature or pressure is attempted and the feasibility of auxiliary equations is tested. Next, detailed procedures are suggested to tell a phase when temperature/pressure and another property are specified. Finally Newton-Raphson method is applied to calculate unknown thermodynamic properties fixing the state with the two independent properties specified. The procedures described here are utilized to develop a computer program, which is used to find the relation between temperature and pressure with maximum isobaric heat capacity for super-critical carbon dioxide.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.8 no.3
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• pp.387-387
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• 1998

This paper reports on a thermodynamic analysis for the GaN thick film growth by vapor phaseepitaxy method. The thermodynamic calculation was performed using a chemical stoichiometric algorism. Thesimulation variables include the growth temperature in a range 400~1500 K, the gas ratios $(GaCl_3)/(GaCl_3+NH_3)$and $(N_2)/(GaCl_3+NH_3)$. The theoretical calculation predicts that the growth temperature of GaN be in thelower range of 450~750 K than the experimental results. The difference in the growth temperature betweenthe simulation and the experiments indicates that the vapor phase epitaxy of GaN is kinetically limited,presumably, due to the high activation energy of thin film growth.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.8 no.3
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• pp.388-395
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• 1998

This paper reports on a thermodynamic analysis for the GaN thick film growth by vapor phase epitaxy method. The thermodynamic calculation was performed using a chemical stoichiometric algorism. The simulation variables include the growth temperature in a range 400~1500 K, the gas ratios $(GaCl_3)/(GaCl_3+NH_3)$ and $(N_2)/(GaCl_3+NH_3)$. The theoretical calculation predicts that the growth temperature of GaN be in the lower range of 450~750 K than the experimental results. The difference in the growth temperature between the simulation and the experiments indicates that the vapor phase epitaxy of GaN is kinetically limited, presumably, due to the high activation energy of thin film growth.

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.363-371
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• 2008

As a computational method for the discovery of the effective agonists for PPARd, we address the usefulness of molecular dynamics free energy (MDFE) simulation with explicit solvent in terms of the accuracy and the computing cost. For this purpose, we establish an efficient computational protocol of thermodynamic integration (TI) that is superior to free energy perturbation (FEP) method in parallel computing environment. Using this protocol, the relative binding affinities of GW501516 and its derivatives for PPARd are calculated. The accuracy of our protocol was evaluated in two steps. First, we devise a thermodynamic cycle to calculate the absolute and relative hydration free energies of test molecules. This allows a self-consistent check for the accuracy of the calculation protocol. Second, the calculated relative binding affinities of the selected ligands are compared with experimental IC50 values. The average deviation of the calculated binding free energies from the experimental results amounts at the most to 1 kcal/mol. The computational efficiency of current protocol is also assessed by comparing its execution times with those of the sequential version of the TI protocol. The results show that the calculation can be accelerated by 4 times when compared to the sequential run. Based on the calculations with the parallel computational protocol, a new potential agonist of GW501516 derivative is proposed.

• Nuclear Engineering and Technology
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• v.52 no.12
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• pp.2880-2886
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• 2020

A small leak occurring on the surface of a fuel rod due to damage exposes UO₂ to a steam atmosphere. During this time, fission gas trapped inside the fuel rod leaks out, and the gas leakage can be increased due to UO₂ oxidation. Numerous studies have focused on the steam oxidation and its thermodynamic calculation in UO₂. However, the thermodynamic calculation of the UO₂ oxidation in a pressurized water reactor (PWR) environment has not been studied extensively. Moreover, the kinetics of the oxidation of UO₂ pellet also has not been investigated. Therefore, in this study, the thermodynamics of UO₂ oxidation under steam injection due to a damaged fuel rod in a PWR environment is studied. In addition, the diminishing radius of the UO₂ pellet with time in the PWR environment was calculated through an experiment simulating the initial time of steam injection at the puncture.

• Journal of the Semiconductor & Display Technology
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• v.2 no.1
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• pp.21-24
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• 2003

Sludged silicon powders that are generated during silicon ingot slicing process have potential usage as silicon source in fabricating silicon carbide powders by adding carbon. A thermodynamic calculation is performed to consider a plausible formation condition for the silicon carbide powders. A thin silicon oxide layer around silicon powder is sufficient to supply equilibrium oxygen partial pressure at the formation temperature($1400^{\circ}C$) of the silicon carbide in the Si-C-O ternary system. Formation of silicon carbide by using the sludged silicon powders is more efficient than by using silicon oxide powders.

• Bulletin of the Korean Chemical Society
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• v.16 no.5
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• pp.432-436
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• 1995

The solubility of caffeine in compressed carbon dioxide has been measured to determine its fugacity coefficient between 330 and 410 K up to 500 bar. The result allows the calculation of the thermodynamic excess functions such as the molar excess enthalpy, the molar excess free energy, and the molar excess entropy. The pressure variations of the molar excess functions of caffeine in the caffeine-CO2 mixture were discussed and also compared them with those in the caffeine-NH3 mixture.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2008.10a
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• pp.226-229
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• 2008

Hot press forming is an advanced forming technology fur manufacturing of complex and crash-resistant automotive parts using ultra high strength steels. The 3-dimensional FE analysis of hot press forming process, in which process the deformation, heat transfer and phase transformation behavior are fully coupled, is carried out. The vast amount of material properties for the FE analysis is obtained from material properties calculation software which is based on thermodynamic calculations. The overall methodology for the FE analysis of HPF process and the analysis results are discussed here.

• The Korean Journal of Ceramics
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• v.1 no.1
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• pp.29-34
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• 1995

Theoretical predictions were made for thermodynamically stable phases which formed when alkali(sodium and Potassium) vapors reacted with the 90% $Al_2O_3$-10% $Cr_2O_3$ refractory under coal gasifying atmosphere using the computer program of SOLGASMIX-PV. The calculation results showed that the stable compounds that formed were $X_2O$.$Al_2O_3$ and $X_2O$.$llAl_2O_3$(X=$Na^+$ or $K^+$), depending upon the alkali concentration. The presence of sulfur in gasifying atmospheres did not appear to affect the species of alkali reaction products. Alkali attack at high temperatures is likely to cause serious degradation at the hot face of the refractory, indicating that the alkali concentration is an important factor to affect the degradation of the refroctory.