• Bulletin of the Korean Chemical Society
• /
• 제12권2호
• /
• pp.211-213
• /
• 1991

The ground state of the oxygen molecule is calculated by various methods of coupled cluster approaches and many body perturbation theory using a double zeta plus polarization basis set and the UHF reference state. All the methods employed are capable of describing the oxygen molecule near the equilibrium bond length and the separated atom, but do not correctly depict the breaking of the multiple bond. For this basis set, including more correlations does not necessarily improve the agreement with experiment for molecular properties such as bond lengths and dissociation energies.

• 방사성폐기물학회지
• /
• 제19권2호
• /
• pp.187-196
• /
• 2021

Chemical equilibrium calculations for multicomponent aqueous systems involving the reductive dissolution of magnetite (Fe₃O₄) with oxalic acid (H₂C₂O₄) were performed using the HSC Chemistry® version 9. They were conducted with an aqueous solution model based on the Pitzer's approach of one molality aqueous solution. The change in the amounts and activity coefficients of species and ions involved in the reactions as well as the solution pH at equilibrium was calculated while changing the amounts of raw materials (Fe₃O₄ and H₂C₂O₄) and the system temperature from 25℃ to 125℃. In particular, the conditions under which Fe₃O₄ is completely dissolved at high temperatures were determined by varying the raw amount of H₂C₂O₄ and the temperature for a given raw amount of Fe₃O₄ fed into the aqueous solution. When the raw amount of H₂C₂O₄ added was small for a given raw amount of Fe₃O₄, no undissolved Fe₃O₄ was present in the solution and the pH of the solution increased significantly. The formation of ferrous oxalate complex (FeC₂O₄) was observed. The equilibrium amount of FeC₂O₄ decreased as the raw amount of H₂C₂O₄ increased.

• 한국지반공학회논문집
• /
• 제24권9호
• /
• pp.23-32
• /
• 2008

본 논문에서는 계단식 형태로 시공되는 블록식 보강토 옹벽의 전체 안정성이 고려된 설계에 관한 내용을 다루었다. 다양한 계원과 이격거리로 설계된 네 가지 설계사례에 대해 현재 통용되고 있는 FHWA 및 NCMA 설계기준에 근거하여 내 외적 안정해석을 수행하고 그 결과를 토대로 두 설계기준의 차이점을 검토하였다. 아울러 대상옹벽에 대해 한계평형해석에 근거한 사면안정해석과 연속체역학 기반의 강도감소기법 해석을 수행하여 계단식 옹벽의 설계를 지배하는 파괴 메카니즘을 고찰하였다. 그 결과 내 외적 안정성 공히 FHWA에서 채택하고 있는 설계기준이 NCMA 보다 보수적인 결과(낮은 안전율)를 주는 것으로 나타났다. 또한 계단식 옹벽의 보강재의 소요 포설 길이는 전반적으로 전체 안정성에 좌우되는 것으로 검토되었으며 상부 옹벽의 보강재의 길이는 현 설계기준 보다 현저히 증가시켜야 하는 것으로 검토되었다.

• Nuclear Engineering and Technology
• /
• 제33권5호
• /
• pp.468-482
• /
• 2001

As a process of Direct Containment Heating (DCH) issue resolution for Korean Standard Nuclear Power Plants (KSNPs), a containment load/strength assessment with two different approaches, the probabilistic and the deterministic, was performed with all plant-specific and phenomena-specific data. In case of the probabilistic approach, the framework developed to support the Zion DCH study, Two-Cell Equilibrium (TCE) coupled with Latin Hypercubic Sampling (LHS), provided a very efficient tool to resolve DCH issue. In case of the deterministic approach, the evaluation methodology using the sophisticated mechanistic computer code, CONTAIN 2.0 was developed, based on findings from DCH-related experiments or analyses. For three bounding scenarios designated as Scenarios V, Va, and VI, the calculation results of TCE/LHS and CONTAIN 2.0 with the conservatism or typical estimation for uncertain parameters, showed that the containment failure resulted from DCH loads was not likely to occur. To verify that these two approaches might be conservative , the containment loads resulting from typical high-pressure accident scenarios (SBO and SBLOCA) for KSNPs were also predicted. The CONTAIN 2.0 calculations with boundary and initial conditions from the MAAP4 predictions, including the sensitivity calculations for DCH phenomenological parameters, have confirmed that the predicted containment pressure and temperature were much below those from these two approaches, and, therefore, DCH issue for KSNPS might be not a problem.

• 한국안전학회지
• /
• 제12권4호
• /
• pp.27-38
• /
• 1997

The effect of geometry factors on the combined mode stress intensity factor behaviors of a slant crack in a non-uniform thickness material was analysed by 2-dimensional theoretical analysis. The analysis is based on the Laurent's series expansions of complex potentials where the complex coefficients of the series are determined from the compatibility and the equilibrium conditions of the thickness interface and the stress free conditions of the crack surface. In numerical calculations the perturbation technique is employed. The expressions for the crack tip stress intensity factor are given in the form of power series of dimensionless crack length $\lamda$, and the function of crack slant angle $\alpha$ and thickness ratio $\beta$. The results of numerical calculations for each problems are represented as the correction factors F($\lamda$, $\alpha$, $\beta$). The results clearly show the following characteristics : The correction factors of the combined mode stress intensity factors for a non-uniform thickness material can be defined in the form of F($\lamda$, $\alpha$, $\beta$). The stress intensity factor values for a given crack length are decreased with increase of thickness ratio $\beta$.

• 대한기계학회논문집B
• /
• 제20권4호
• /
• pp.1437-1448
• /
• 1996

This paper presents a simplified model for approximate analysis of the solute redistribution in coarsening dendrite arms during solidification of binary metal alloys. By introducing a quadratic concentration profile with a time-dependent coefficient, the integral equation for diffusion in the solid phase is reduced to a simple differential relation between the coefficient and the solid-liquid interface position. The solid fraction corresponding to the system temperature is readily determined from the relation, phase equilibrium and the overall solute balance in which the liquid phase is assumed to be completely mixed. In order to validate the developed model, calculations are performed for the directional solidification of Al-4.9 mass Cu alloy. The predicted eutectic fractions for a wide range of the cooling rate reasonably agree with data from the well-known experiment as well as sophisticated numerical analyses. Also, the results for the back diffusion limits are consistent with available references. Additional calculations show that the characteristic parameters such as the coarsening, density variation and nonlinarity in the phase diagram significantly affect the microsegregation. Owing to the simplicity, efficiency and compatibility, the present model may be suitable for the micro-macroscopic solidification model as a microscopic component.

• Bulletin of the Korean Chemical Society
• /
• 제35권4호
• /
• pp.1023-1028
• /
• 2014

Protonated caffeine ($CH^+$) and glucosamine ($GH^+$) overlapped in an analysis with ion mobility spectrometryquadrupole mass spectrometry. Ethyl lactate vapor (L) at different concentrations from 0 to 22 mmol $m^{-3}$ was added as a buffer gas modifier to separate these signals. The drift times of $CH^+$ and $GH^+$ increased with L concentration. The drift time increase was associated to clustering equilibria of $CH^+$ and $GH^+$ with one molecule of L and the equilibrium of $GH^+$ was more displaced to the formation of $GLH^+$ than that of $GLH^+$. $GH^+$ clustered more to L than $CH^+$ because $GLH^+$ formed more stable hydrogen bonds (26.30 kcal/mol) than $GLH^+$ (24.66 kcal/mol) and the positive charge in $GH^+$ was more sterically accessible than in $CH^+$. The aim of this work was to use theoretical calculations to guide the selection of a buffer gas modifier for IMS separations of two compounds that overlap in the mobility spectra and predict this separation, simplifying that empirical process.

• 한국결정성장학회지
• /
• 제12권2호
• /
• pp.101-109
• /
• 2002

Hot-wall CVD법으로 SiC/C 경사기능재료를 증착시키는 공정을 열역학적으로 해석하였다. Si-C-H-Cl계에 대한 열역학적 계산을 통해 공정변수(증착온도, 반응기 압력 원료 기체의 C/[Si+C]비와 H/[Si+C]비)가 증착층의 조성과 증착 수율에 미치는 영향을 조사하였고, 이를 통해 SiC/C 경사기능재료 증착에 있어서의 CVD 상평형도와 최적 공정 조건의 범위를 예측할 수 있었다.

• 한국수소및신에너지학회논문집
• /
• 제13권1호
• /
• pp.42-51
• /
• 2002

Methane can be converted directly to hydrogen by pyrolysis. The reaction is highly endothemic and heat must be supplied at high temperatures. Gibbs free energy minimization calculations have been carried out for the methane pyrolysis to determine equilibrium products. The calculation parameters are the temperature, the initial H/C ratio, the pressure and Gibbs energies of each substance. Methane, ethylene, acetylene, benzene, naphthalene, and hydrogen are the main products. Excluding hydrogen, it is observed that ethylene and aromatics(benzene+naphthalene) are predominant products below 1400K, whereas acetylene is significantly formed above 1400K. Hydrogen dilution increases the selectivities for ethylene and acetylene and decreases the selectivity for aromatics. Increasing the pressure also decreases the decomposition of methane.

• 융복합기술연구소 논문집
• /
• 제5권1호
• /
• pp.1-5
• /
• 2015

SI thermochemical hydrogen production process achieves water splitting into hydrogen and oxygen through three chemical reactions. The process is comprised of three sections and one of them is HI decomposition into $H_2$ and $I_2$ called as Section III. The production of $H_2$ included processes involving EED for concentrating a product stream from Section I. Additionally an $I_2$ crystallization would be considered to reduce burden on EED by removing certain amount of $I_2$ out of a process stream prior to EED. In this study, the current thermodynamic model of SI process was briefly described and the calculation results of the applied Electrolytes NRTL model for phase equilibrium calculations was illustrated for ternary systems of Section III. We calculated temperature and heat duty of an $I_2$ crystallizer and heat duty of heaters using UVa model and heat balance equation of simulation tool. The results were expected to be used as operation information in optimizing HI decomposition process and setting up material balance throughout SI process.