• Proceedings of the KIEE Conference
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• 2007.07a
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• pp.201-203
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• 2007

본 논문에서는, 연료전지 시스템의 기계적 주변장치 (MBOP)와 전기적 주변장치 (EBOP)의 최적 설계를 위해서 PEMFC 스택을 전기화학반응을 기초로 모델링한다. 모델링을 위해 기본적인 PEMFC의 구조와 동작 원리를 설명한다. 연료전지의 이론적 최고 전압인 평형전위를 깁스 자유에너지와 네른스트 방정식으로 유도한다. 전류밀도에 따른 전압 손실인 활성화, 저항, 농도 분극현상을 표현하기 위해서 수식을 유도한다. 수소가 이온화되지 못하고 산소극으로 넘어가서 발생되는 연료손실 및 내부전류와 지속적인 정역반응인 교환전류도 모델링된다. 평형전압에서 각 분극을 뺀 실제 운전 전압을 시뮬레이션하고, 유량과 압력에 따른 출력 특성을 시뮬레이션 한다. 부하변동 시 출력특성을 시뮬레이터와 실험결과로 비교한다.

• Analytical Science and Technology
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• v.22 no.2
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• pp.159-165
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• 2009

The thermochromism of fluoran has been examined. The DCF exists as a colorless lactone in aprotic solvents. However, the DCF exists in the form of an equilibrium mixture of a colored zwitter-ion and a colorless lactone in protic solvents. When an acid is added to the solution, the DCF exists an equilibrium mixture as a colorless lactone and a colored cation even in aprotic solvents. In order to understand the interaction between the DCF and the solvent, absorption spectra of the DCF in various solvents were measured. The thermodynamic parameters of the DCF have also been investigated. From the variation of absorbance with temperature, the standard enthalpy changes ${\Delta}H^0$ of the equilibrium between the lactone and the zwitter-ion in various solvents have been determined. The standard enthalpy change ${\Delta}H^0$ is approximately -2.0 kJ/mol in protic solvents. In acidic solution, the standard enthalpy change is measured to be to zero in protic solvents within the experimental error. When the carboxylic group is protonated in acidic solution, a poor interaction between the dye and the solvent is expected.

• Korean Chemical Engineering Research
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• v.61 no.4
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• pp.604-610
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• 2023

The nitrogen reduction reaction (NRR), which produces NH₃ by reducing N₂ under ambient conditions, is attracting attention as a promising technology that can reduce energy consumption in industrial processes. We investigated the adsorption behaviors at various active sites on the Ni (100) surface, which is widely used among catalytic metal surfaces capable of adsorbing and activating N₂, based on density-functional theory calculations. We also investigated two N₂ adsorption structures, so-called end-on and side-on structures. We find that for the end-on case, N₂ is adsorbed on a top site, and the reaction proceeded in a distal pathway, while for the side-on case, N₂ is adsorbed on a bridge site, and the reaction proceeded with enzymatic pathway. Finally, this study provides insight into the adsorption of metal catalyst surfaces for the NRR reactions based on the calculated Gibbs free energy profiles of the thermodynamically most favorable pathways.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.21 no.7
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• pp.667-674
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• 2020

The adsorption of reactive orange 16 (RO 16) dye by activated carbon was investigated using the amount of adsorbent, pH, initial concentration, contact time and temperature as adsorption variables. The investigated process parameters were separation coefficient, rate constant, rate controlling step, activation energy, enthalpy, entropy, and free energy. The adsorption of RO 16 was the highest at pH 3 due to the electrostatic attraction between the cations (H⁺) on the surface of the activated carbon and the sulfonate ions and hydroxy ions possessed by RO 16. Isotherm data were fitted into Langmuir, Freundlich and Temkin isotherm models by applying the evaluated separation factor of Langmuir (RL=0.459~0.491) and Freundlich (1/n=0.398~0.441). Therefore, the adsorption operation of RO 16 by activated carbon was confirmed as an appropriate removal method. Temkin's adsorption energy indicated that this adsorption process was physical adsorption. The adsorption kinetics studies showed that the adsorption of RO 16 follows the pseudo-second-order kinetic model and that the rate controlling step in the adsorption process was the intraparticle diffusion step. The positive enthalpy change indicated an endothermic process. The negative Gibbs free energy change decreased in the order of -3.16 <-11.60 <-14.01 kJ/mol as the temperature increased. Therefore, it was shown that the spontaneity of the adsorption process of RO 16 increases with increasing temperature.

• Applied Chemistry for Engineering
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• v.18 no.1
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• pp.84-89
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• 2007

Direct decomposition of hydrocarbon (methane, propane) was studied using a thermal plasma to produce high purity hydrogen and carbon black. Thermodynamic equilibrium compositions were calculated based on the minimization of Gibb's free energy, and decomposition experiments were performed on the basis of calculation results. The purity of hydrogen was found to be depended strongly on the flow rate of hydrocarbon. The decomposition conditions for high purity hydrogen were investigated. The purity of hydrogen produced from methane decomposition was higher than that from propane. In the case of propane, it was investigated that by products such as methane, acetylene, and ethane etc., by radical recombination under thermal plasma were produced more than that of methane. Produced carbon blacks were characterized by material analyses, such as XRD, Raman spectroscopy, SEM, and particle size analysis. In both methane and propane decompositions, well-crystallized carbon blacks were produced and showed uniform and sphere-like morphologies. The size of carbon black synthesized from methane was observed to be smaller than that from propane.

• 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.

• Proceedings of the Korean Institute of Surface Engineering Conference
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• 2017.05a
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• pp.115-115
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• 2017

티타늄에 있어서 주요 침입형 원소인 산소는 결함을 일으키는 원인으로 산소함량을 줄이는 연구가 활발히 진행되고 있다. 최근 가장 많이 이용되는 탈산 방법은 칼슘 및 칼슘염화물의 높은 산소 친화력을 이용하는 것이다. 칼슘염화물 플럭스를 사용하여 칼슘을 용해하고, 티타늄과 반응한 탈산생성물인 칼슘산화물을 플럭스 내에 용해시키는 방법이다. 이러한 방법으로 티타늄 와이어 및 시트 내 산소를 저감한 연구가 보고되었다. 티타늄 탈산의 제일 큰 구동력은 티타늄 내 산소원자의 확산이다. 티타늄의 탈산온도가 1,155K 이상으로 증가하면 hcp에서 bcc 구조로 변태되는데 이러한 구조에서 산소의 확산은 더 활발해진다. 실제로 티타늄의 변태온도 이전에서는 확산속도가 낮아서 큰 변화가 없지만, 1,273K 고온의 bcc 구조에서는 확산속도가 빨라서 그 이전에 비해 100배 이상 빠르게 원자 이동이 일어나는 것으로 알려져 있다. 하지만 이러한 탈산 방법은 티타늄 원재료가 벌크 형태에서 주로 연구되었으며 티타늄 분말에 대한 탈산 연구는 보고된 바가 많지 않다. 이는 높은 탈산온도에서 칼슘의 용해로 인한 분말의 건전한 회수가 어렵기 때문이다. 이러한 문제를 해결하기 위해 본 연구진은 칼슘 증기를 이용한 비접촉식 탈산 용기를 제작하여 티타늄 분말을 변태온도 이상에서 탈산하여 1,000ppm 이하 저산소 티타늄 분말을 회수하였다. 칼슘을 이용한 티타늄 내 산소의 제거 메커니즘을 깁스자유에너지와 각각의 분압에 의해 설명하고 있다. 가장 일반적인 설명은 티타늄 내 산소가 탈산온도에 따라 확산하게 되며 이러한 산소는 티타늄의 표면에서 티타늄 산화층을 형성한다. 이때 탈산제인 칼슘의 높은 산소 친화력으로 티타늄 산화층은 분해되어 칼슘산화물을 형성한다. 이러한 과정으로 티타늄 내 산소가 제거되는 것으로 알려져 있다. 하지만 많은 탈산 연구에도 불구하고 대부분의 연구 보고에서는 탈산 전후의 산소 농도 변화만 측정하였으며, 실제적으로 티타늄 탈산 전후의 표면산화층의 변화, 티타늄 내부의 산소농도 변화 및 격자 변형에 대한 연구는 보고된 바 없다. 따라서 본 연구는 1,000 ppm 이하 저산소 티타늄 분말 제조에 있어서 탈산 전후 표면 산화층 및 내부 산소 농도 등을 분석하여 탈산 거동에 대해 관찰하였다. 본 연구에서 비접촉식 탈산용기를 이용하여 칼슘 증기에 의한 탈산에 의하여 1,000 ppm 이하 저산소 티타늄 분말 제조하였고, 탈산된 분말을 티타늄 원재료와 비교하여 표면 산화층, 격자 변형, 내부 산소 농도 등을 분석하여 탈산에 따른 산소 거동을 살펴보았다. 탈산된 티타늄 분말의 표면 산화층은 원재료 대비 73% 제거되어 약 3nm로 줄었음을 확인하였고, 또한 표면 산화층 감소뿐만 아니라 티타늄 분말 내부에서도 원재료보다 산소 농도가 감소하였음을 확인하였다.