• 전기화학회지
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• 제5권2호
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• pp.86-92
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• 2002

속도론적 관점에서 키네틱 몬테 카를로 방법의 전기화학적 리튬 인터칼레이션에로의 응용에 대하여 다루었다. 우선 키네틱 몬테 카를로 방법과 전이상태이론의 기본 개념을 소개하였고, 확산거동을 평가하기 위한 시뮬레이션 과정을 설명하였다. 마지막으로 인터칼레이션 화합물중 $LiMn_2O_4$전극에 대해 전류 추이곡선과 선형 포텐셜 전류곡선을 해석하기 위해서 전이상태이론에 근거한 키네틱 몬테 카를로 방법을 셀-저항 제어조건하에서 사용하였다. 이로부터 키네틱 몬테 카를로 방법이 전기화학분야에서 리튬 인터칼레이션의 속도론적 연구에 매우 유용함을 알 수 있었다.

• Computers and Concrete
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• 제27권4호
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• pp.385-393
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• 2021

Reinforcement corrosion is the main cause of the durability failure of reinforced concrete (RC) structure. In this paper, a three-dimensional (3D) numerical model of macro-cell corrosion is established to reveal the corrosion mechanisms of steel reinforcement in RC structure. Modified Direct Iteration Method (MDIM) is employed to solve the system of partial differential equations for reinforcement corrosion. Through the sensitivity analysis of electrochemical parameters, it is found that the average corrosion current density is more sensitive to the change of cathodic Tafel slope and anodic equilibrium potential, compared with the other electrochemical parameters. Furthermore, both the anode-to-cathode (A/C) ratio and the anodic length have significant influences on the average corrosion current density, especially when A/C ratio is less than 0.5 and anodic length is less than 35 mm. More importantly, it is demonstrated that the corrosion rate of semi-circumferential corrosion is much larger than that of circumferential corrosion for the same A/C ratio value. The simulation results can give a unique insight into understanding the detailed electrochemical corrosion processes of steel reinforcement in RC structure for application in service life prediction of RC structures in actual civil engineer.

• 소성∙가공
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• 제32권4호
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• pp.191-198
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• 2023

We examined the martensitic transformation kinetics for metastable stainless steel during electrochemical polishing (EP) using different types of electrolytes. Martensite fraction measured with EBSD showed that the electrolyte with high relative permittivity exhibited comparably higher levels of martensitic transformation. The amount of charge build-up on the specimen surface during EP with different types of electrolytes was calculated using COMSOL multiphysics simulations to understand these phase transformation characteristics. The effect of charge build-up-induced stress was analyzed using previously published first-principles calculations. We discovered that the electrolyte with high relative permittivity accumulated a greater amount of charge build-up, resulting in a stronger driving force for stress-induced martensitic transformation.

• Journal of Power Electronics
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• 제18권5호
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• pp.1585-1594
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• 2018

The estimation of $LiFePO_4$/graphite battery states suffers from the prominent hysteresis phenomenon between the respective open-circuit voltage curves towards charging and discharging. A lot of hysteresis models have been documented to investigate the hysteresis mechanism. This paper reviews and deeply interprets four non-electrochemical hysteresis models and some improvements. These models can be conveniently incorporated into commonly used equivalent circuit models to reproduce battery behaviors. Through simulation and experimental comparisons of voltage predictions and state-of-charge estimations, the pros and cons of these models are presented.

• 한국염색가공학회지
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• 제20권5호
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• pp.41-46
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• 2008

Recently, computational calculation of molecular energy potentials and electrochemical reduction/oxidation behaviors are of very importance in view point of prediction of dye's properties such as energy levels and bandgaps of absorption. This can be influenced by their different constituents or substituents in chromogen molecules. Structural conformations and properties with computational modeling calculation are numerically simulated, which are fully or partly based on fundamental laws of physics. In addition, cyclic voltammetric measurement was used to obtain the experimental redox potential values, which were compared to the computed simulation values.

• Journal of Electrochemical Science and Technology
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• 제8권3호
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• pp.244-249
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• 2017

This paper presents the results of an investigation into the isoamperic point of cyclic voltammograms, which is defined as the singular point where the voltammograms of various scan rates converge. The origin of the unique point is first considered from a theoretical perspective by formulating the voltammetric curves as a system of linear equations, the solution of which indicates that a trivial solution is only available at the potential at which the net current is zero during the reverse potential scan. In addition, by way of a mathematical formulation, it was also shown that the isoamperic point is dependent on the switching potential of the potential scanning. To validate these findings, theoretical and practical cyclic voltammmograms were studied using finite-element based digital simulations and 3-electrode cell experiments. The new understanding of the nature of the isoamperic point provides an opportunity to measure the charge transfer effects without the influence of the mass transfer effects when determining the thermodynamic and kinetic characteristics of a faradaic system.

• 한국표면공학회지
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• 제30권4호
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• pp.239-247
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• 1997

The electrochemical machining of carbon steel was carried in various electrolytes which contain NACl and $NaCIO_3$. Though electrolyte containg NaCl yields fast machining rate, dimensional control is rather difficult. In the case of electrolyte with $NaCIO_3$, dimensional control of anode shape can be obtained through modification of cathode design. Mathematical modeling is also performed for these systems and agreements are good compared with experimental date. The constant gap experiment butween two electrode yielded faster machining rate than constant cathode moving rate experiment.

• 설비공학논문집
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• 제6권2호
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• pp.120-129
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• 1994

A numerical investigation has been carried out for the electrochemical reaction, mass and heat transfer characteristics of the Molten Carbonate Fuel Cell(MCFC) stack. The effects of cooling air channel and water gas shift reaction were taken into account. The current density distribution of electrodes, the molecular fractions of reactant gasses and three dimensional temperature distribution can be calculated and shown by several lines of equivalent values. The results have been compared with the existing ones, and reasonable agreement has been obtained. To examine the influence of changing parameters, such as the composition of reactant gases, the target average current density, the utilization of reactant gases, the cooling air inlet temperature and flow rates, the computer simulation has been done. The analysis method and computer program developed in this study will be greatly helpful to design and verify the optimum operating condition of MCFC stack.

• 전기화학회지
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• 제6권3호
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• pp.187-195
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• 2003

The present article is concerned with the overview of carbonaceous materials used as anode materials for lithium ion secondary batteries. This article first classified carbonaceous materials into graphite, soft carbon and hard carbon according to their crystal structures, and then summarised the previous works on the characteristics of lithium intercalation/deintercalation into/from the carbonaceous materials. Finally this article reviewed our recent research works on the mechanism of lithium transport through graphite, soft carbon and hard carbon electrodes from the kinetic view point by the analysis of the theoretical and experimental potentiostatic current transients.

• Journal of Electrochemical Science and Technology
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• 제7권4호
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• pp.293-297
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• 2016

Here we propose a new equation by which we can estimate the baseline for measuring the peak current of the reverse curve in a cyclic voltammogram. A similar equation already exists, but it is a linear algebraic equation that over-simplifies the voltammetric curve and may cause unpredictable errors when calculating the baseline. In our study, we find a quadratic algebraic equation that acceptably reflects the complexity included in a voltammetric curve. The equation is obtained from a laborious numerical analysis of cyclic voltammetry simulations using the finite element method, and not from the closed form of the mathematical equation. This equation is utilized to provide a virtual baseline current for the reverse peak current. We compare the results obtained using the old linear and new quadratic equations with the theoretical values in terms of errors to ascertain the degree to which accuracy is improved by the new equation. Finally, the equations are applied to practical cyclic voltammograms of ferricyanide in order to confirm the improved accuracy.