• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.18 no.3
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• pp.415-420
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• 2020

Strontium is known as a salt-soluble element during the electrolytic oxide reduction (EOR) process. The chemical behavior of SrO during EOR was investigated via thermodynamic calculations to provide quantitative data on the chemical status of Sr. To achieve this, thermodynamic calculations were conducted using HSC chemistry software for various EOR conditions. It was revealed that SrO reacts with LiCl salt to produce SrCl₂, even in the presence of Li₂O, and that the ratio of SrCl₂ depends on the initial concentration of Li₂O dissolved in LiCl. It was found that SrO reacts with Li to produce Sr during EOR and that the reduced Sr reacts with LiCl salt to produce SrCl₂. As a result, the proportions of metallic forms were lower in Sr than in La and Nd under various EOR conditions. The thermodynamic calculations indicated that the three chemical forms of SrO, SrCl₂, and Sr co-exist in the EOR system under an equilibrium with Li, Li₂O, and LiCl.

• Journal of Institute of Convergence Technology
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• v.2 no.2
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• pp.30-34
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• 2012

The SI thermochemical cycle process accomplishes water splitting through distinctive three chemical reactions. We focused on thermodynamic models applicable to the process. Recently, remarkable models based on the assumed ionic species have been developed to describe highly nonideal behavior on the liquid phase reactions. ElecNRTL models with ionic reactions were proposed in order to provide reliable process simulation results for phase equilibrium calculations in Section II and III. In this study, the current thermodynamic models of SI thermochemical cycle process were briefly described and the calculation results of the applied ElecNRTL models for phase equilibrium calculations were illustrated for binary systems.

• Journal of Ceramic Processing Research
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• v.19 no.6
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• pp.519-524
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• 2018

Carbon/carbon composites (C/C) have been widely studied in the aerospace field because of their excellent thermal shock resistance and specific strength at high temperature. However, they have the problems that is easily oxidized and deteriorated under atmospheric environment. In order to overcome these shortcomings, the CVD coating of ultra-high-temperature ceramics to C/C has become an important technical issue. In this study, thermodynamic calculations were performed to TaC CVD coating on C/C by FactSage 6.2 program. The Ta-C phase diagrams were constructed with the results of thermodynamic calculations in the Ta-C-H-Cl system. Based on the Ta-C phase diagram, the experimental conditions were designed to confirm the deposition of various phases such as TaC single phase, TaC + C and $TaC+Ta_2C$ by varying the composition of Ta/C ratio. The deposited films were found to be in good agreement with the predicted phases.

• 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.

• 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.

• Nuclear Engineering and Technology
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• v.53 no.2
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• pp.611-617
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• 2021

The mechanical properties of α-Na₃(U_0.84(2),Na_0.16(2))O₄ have been researched using the first-principles calculations combined with the quasi-harmonic Debye model. The obtained lattice parameters agree well with the published experimental data. The results of elastic constants indicate that α-Na₃(U_0.84(2),Na_0.16(2))O₄ is mechanically stable. The polycrystalline moduli are predicted. The results show that the α-Na₃(U_0.84(2),Na_0.16(2))O₄ exhibits brittleness and possesses obvious elastic anisotropy. The hardness shows that it can be considered a "soft material". Furthermore, the Debye temperature θ_D and the minimum thermal conductivity k_min are also discussed, respectively. Finally, the thermal expansion coefficient α, isobaric heat capacity C_P and isochoric heat capacity C_V are evaluated through the quasi-harmonic Debye model.

• Proceedings of the Materials Research Society of Korea Conference
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• 1998.08a
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• pp.72.4-72
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• 1998

• Journal of the Korean Vacuum Society
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• v.8 no.3A
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• pp.181-186
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• 1999

The diffusion of oxygen atoms on tungsten (110) surface is studied by comparison of experiment results and recent calculations. It has been suggested that the thermodynamic factor which is inversely proportional to be compressibility has strong temperature dependence which may cause non-Arrhenius behavior of diffusion coefficient. Recent experiments, however, indicate effectively no temperature dependence of this factor and support the view that non-Arrhenius behavior originates from the dynamic factor rather than the thermodynamic factor. Discrepancies in coverage dependence of physical quantities between theory and experiment are discussed.

• Journal of Surface Science and Engineering
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• v.25 no.4
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• pp.161-164
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• 1992

Thermodynamic calculations were made to find an optimum condition of simultaneous chromizing and aluminizing of mild steel. Results of calculations showed that Cr-Al alloy powder should be used and the optimum composition was 90~95wt% Cr and 5~10wt% Al. Simultaneous chromizing and aluminizing of a mild steel was achieved using 95Cr-5Al wt% alloy powders as a masteralloy, NH4Cl as an activator at $1273^{\circ}$K under Ar atmosphere.

• Resources Recycling
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• v.28 no.1
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• pp.32-39
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• 2019

The present study investigated hydration of alkali activated slag incorporating sulfate as a form of anhydrite by employing thermodynamic modeling using the Gibbs free energy minimization approach. Various parameters were evaluated in the thermodynamic calculations, such as presence of sulfide, precipitation/dissolution of AFt/AFm phase, and the effect of oxic condition on the predicted reaction. The calculations suggested no significant difference in the void volume and chemical shrinkage, which might influence the performance of the mixtures, in spite of various changes of the parameters. Although the types of hydration products and their amount varied according to the input conditions, their variations were smaller range than that induced by water-to-binder ratio. Moreover, it did not affect the amount of C-(N-)A-S-H which was the most important hydration product.