• 한국자기학회:학술대회 개요집
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• 한국자기학회 2011년도 임시총회 및 하계학술연구발표회
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• pp.127-128
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• 2011

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2011년도 자성 및 자성재료 국제학술대회
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• pp.33-34
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• 2011

• Bulletin of the Korean Chemical Society
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• 제27권7호
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• pp.1048-1052
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• 2006

Ab initio calculations of the structure, atomic charges and natural bond orbital (NBO) have been performed at HF/6-311G** and B3LYP/6-311G** levels for the title compound of dibenzothiazyl-disulfide. The calculated results show that the two nitrogen atoms have the biggest negative charges and they are the potential sites to react with the metallic ions, which make the title compound become a di-dentate ligand. Vibrational frequencies of the title compound have been obtained and compared with the experimental value and the comparison indicates that B3LYP/6-311G** level is better than HF/6-311G** level to predict the vibrational frequencies for the system studied here. For the title compound, electronic absorption spectra calculated by time?ependent density functional theory (TD-DFT) are more accurate than Hartree-Focksingle-excitation CI (CI-Singles) method. NBO analyses show that the electronic transitions are mainly derived from the contribution of bands $\pi\rightarrow\pi^{*}$. Thermodynamic calculated results show that the formation of the title compound from 2-mercaptobenzothiazole is a spontaneous process at room temperature with the change of free Gibbs being negative value.

• 열처리공학회지
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• 제30권4호
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• pp.156-163
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• 2017

In the present study, we investigated the optimal austenitizing temperature of high-alloyed tool steels from an industrial point of view. Austenitizing temperatures for manufacturing 25 commercial tool steels were surveyed with their alloy compositions. The relationship between the austenitizing temperatures and the critical equilibrium temperatures by thermodynamic-based calculation was analyzed and a correlation was found. Based on the austenitizing temperatures of 25 commercial tool steels and the thermodynamic calculation results, we proposed a simple equation to predict an optimal austenitizing temperature to achieve superior mechanical properties of high-alloyed tool steels. The applicability of the proposed equation was experimentally validated with a new developed tool steel.

• 한국주조공학회지
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• 제30권5호
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• pp.179-186
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• 2010

To elucidate the effects of alloying elements on the characteristics of microstructure and high temperature oxidation of cast austenitic stainless steel, a thermodynamic calculation, a cyclic oxidation test, a X-ray diffraction, a scanning electron microscopy-back scattered electron, a electron probe microanalysis were conducted. The thermodynamic calculation for the effect of vanadium (V) addition on the formation of various precipitates leads to a decrease of chromium (Cr)-rich $M_{23}C_6$ carbides due to the formation of M (C, N) carbo-nitrides containing V and / or niobium (Nb). The V added alloy increased the resistance to high temperature oxidation due to a decrease of Cr-depleted zone deteriorating the oxidation resistance and due to the V-enriched oxide layer formed in inner oxide layer blocking the outward transport of cations.

• 한국추진공학회:학술대회논문집
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• 한국추진공학회 2017년도 제48회 춘계학술대회논문집
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• pp.1036-1037
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• 2017

본 연구는 3종류의 점화제(BKNO3, THPP, ZPP)에 대한 노화 반응을 수행하였다. 점화제의 수명은 대기에 포함된 산소와 수분의 영향을 받는다. 예를 들면 $BKNO_3$의 경우 산소, 수분과 결합하여 산화물 또는 수산화물의 형태로 반응이 이루어진다. 이러한 반응은 점화 반응에 있어서는 좋지 않으며, 점화제의 노화 현상의 분석에 있어 매우 중요한 정보가 될 수 있다. 열역학 계산은 점화제의 초기온도, 조성 등으로써 화염온도를 계산하며, 그로써 노화 반응을 설명할 수 있다. 노화에 의해 점화제가 불완전 연소 되었다면, 화염온도는 완전 연소 되었을 경우보다 낮은 범위에서 형성될 것이다. 본 연구에 대한 결과가 점화제의 노화 반응 분석에 대한 뒷받침이 될 것으로 기대된다.

• 대한금속재료학회지
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• 제50권8호
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• pp.569-573
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• 2012

In order to understand the difference in SiC deposition between the $CH_3SiCl_3-H_2$ and $C_3H_8-SiCl_4-H_2$ systems, we calculate the phase stability among ${\beta}$-SiC, graphite and silicon. We constructed the phase-diagram of ${\beta}$-SiC over graphite and silicon via computational thermodynamic calculation considering pressure (P), temperature (T) and gas composition (C) as variables. Both P-T-C diagrams showed a very steep phase boundary between the SiC+C and SiC region perpendicular to the H/Si axis, and also showed an SiC+Si region with a H/Si value of up to 6700 in the $C_3H_8-SiCl_4-H_2$, and 5000 in the $CH_3SiCl_3-H_2$ system. This difference in phase boundaries is explained by the ratio of Cl to Si, which is 4 for the $C_3H_8-SiCl_4-H_2$ system and 3 for the $C_3H_8-SiCl_4-H_2$ system. Because the C/Si ratio is fixed at 1 in the $CH_3SiCl_3-H_2$ system while it can be variable in the $C_3H_8-SiCl_4-H_2$ system, the functionally graded material is applicable for better mechanical bonding during SiC coating on graphite substrate in the $C_3H_8-SiCl_4-H_2$ system.

• 한국주조공학회지
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• 제30권1호
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• pp.34-45
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• 2010

The effects of alloy elements and cooling rate on the solidification path and the formation behavior of $\beta$ phase in Fe-containing Al-Si alloys were studied based on the thermodynamic analysis and the pertinent experiments. The thermodynamic calculation was systematically performed by using Thermo-Calc program. For the thermodynamic analysis in high alloy region of Al-Si-Fe ternary system, a thermodynamic database for Thermo-Calc was correctly updated and revised by the collected up-to-date references. For the thermodynamic-based prediction of various solidification paths in Fe-containing Al-Si system, liquidus projection of Al-Si-Fe ternary system, including isotherms, invariant, monovariant, bivariant reactions and equilibrium temperatures, was calculated and analyzed as functions of composition and temperature. The calculated results were compared to the experimental results using various casting specimens. In order to analyze various solidification sequences as functions of Si and Fe content, 4 representative alloy compositions, low Fe content in both low and high Si contents and high Fe content again in both low and high Si contents, were designed in this study. For better understanding of the influence of cooling rate on the formation behavior of $\beta$ phase, 4 alloys were solidified under furnace and rapidly cooled conditions. Cooling curves of solidified alloys were recorded by thermal analysis. Various important solidification events were evaluated using the first derivative-cooling curves. Microstructures of the casting samples were studied by the combined analysis of optical microscopy (OM) and scanning electron microscopy (SEM).

• Journal of Electrochemical Science and Technology
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• 제2권1호
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• pp.20-25
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• 2011

This work focuses on the behavior of the overpotential increase due to a utilization rise in a molten carbonate fuel cell. The behavior is generally explained by Nernst loss, which is a kind of voltage loss due to the thermodynamic potential gradients in a polarization state due to the concentration distribution of reactant species through the gas flow direction. The evaluation of Nernst loss is carried out with a traditional experimental method of constant gas utilization (CU). On the other hand, overpotential due to the gas-phase mass-transport resistance at the anode and cathode shows dependence on the utilization, which can be measured using the inert gas step addition (ISA) method. Since the Nernst loss is assumed to be due to the thermodynamic reasons, the voltage loss can be calculated by the Nernst equation, referred to as a simple calculation (SC) in this work. The three values of voltage loss due to CU, ISA, and SC are compared, showing that these values rise with increases in the utilization within acceptable deviations. When we consider that the anode and cathode reactions are significantly affected by the gas-phase mass transfer, the behavior strongly implies that the voltage loss is attributable not to thermodynamic reasons, namely Nernst loss, but to the kinetic reason of mass-transfer resistance in the gas phase.

• 방사성폐기물학회지
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• 제21권3호
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• pp.397-410
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• 2023

This study examined the efficacy of various chlorinating agents in partitioning light water reactor spent fuel, with the aim of optimizing the chlorination process. Through thermodynamic equilibrium calculations, we assessed the outcomes of employing MgCl₂, NH₄Cl, and Cl₂ as chlorinating agents. A comparison was drawn between using a single agent and a sequential approach involving all three agents (MgCl₂, NH₄Cl, and Cl₂). Following heat treatment, the utilization of MgCl₂ as the sole chlorinating agent resulted in a moderate separation. Specifically, this method yielded a solid separation with 96.9% mass retention, 31.7% radioactivity, and 44.2% decay heat, relative to the initial spent fuel. In contrast, the sequential application of the chlorinating agents following heat treatment led to a final solid separation characterized by 93.1% mass retention, 5.1% radioactivity, and 15.4% decay heat, relative to the original spent fuel. The findings underscore the potential effectiveness of a sequential chlorination strategy for partitioning spent fuel. This approach holds promise as a standalone technique or as a complementary process alongside other partitioning processes such as pyroprocessing. Overall, our findings contribute to the advancement of spent fuel management strategies.