• Computers and Concrete
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• 제15권5호
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• pp.847-864
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• 2015

In this paper, a reaction-diffusion model of carbonation process in self-compacting concrete (SCC) was realized with a consideration of multi-field couplings. Various effects from environmental conditions, e.g. ambient temperature, relative humidity, carbonation reaction, were incorporated into a numerical simulation proposed by ANSYS. In addition, the carbonation process of SCC was experimentally investigated and compared with a conventionally vibrated concrete (CVC). It is found that SCC has a higher carbonation resistance than CVC with a comparable compressive strength. The numerical solution analysis agrees well with the test results, indicating that the proposed model is appropriate to calculate and predict the carbonation process in SCC. The parameters sensitivity analysis also shows that the carbon dioxide diffusion coefficient and moisture field are essentially crucial to the carbonation process in SCC.

• 대한수학회지
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• 제57권1호
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• pp.249-281
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• 2020

A reaction-diffusion model with spatiotemporal delay modeling the dynamical behavior of a single species is investigated. The parameter regions for the local stability, global stability and instability of the unique positive constant steady state solution are derived. The conditions of the occurrence of Turing (diffusion-driven) instability are obtained. The existence of time-periodic solutions, the existence and nonexistence of nonconstant positive steady state solutions are proved by bifurcation method and energy method. Numerical simulations are presented to verify and illustrate the theoretical results.

• Computers and Concrete
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• 제10권1호
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• pp.79-93
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• 2012

This paper estimates theoretically the diffusion-reaction behaviour of sulfate ion in concrete caused by environmental sulfate attack. Based on Fick's second law and chemical reaction kinetics, a nonlinear and nonsteady diffusion-reaction equation of sulfate ion in concrete, in which the variable diffusion coefficient and the chemical reactions depleting sulfate ion concentration in concrete are considered, is proposed. The finite difference method is utilized to solve the diffusion-reaction equation of sulfate ion in concrete, and then it is used to simulate the diffusion-reaction process and the concentration distribution of sulfate ion in concrete. Afterwards, the experiments for measuring the sulfate ion concentration in concrete are carried out by using EDTA method to verify the proposal model, and results show that the proposed model is basically in agreement with the experimental results. Finally, Numerical example has been completed to investigate the diffusion-reaction behavior of sulfate ion in the concrete plate specimen immersed into sulfate solution.

• International Journal of Computer Science & Network Security
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• 제22권6호
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• pp.91-96
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• 2022

The photocatalytic degradation of salicylic acid takes place in several stages involving coupled phenomena, such as the transport of molecules and the chemical reaction. The systems of transport equations and the photocatalytic reaction are numerically solved using COMSOL Mutiphysics (CM) simulation software. CM will make it possible to couple the phenomena of flow, the transport of pollutants (salicylic acid) by convection and diffusion, and the chemical reaction to the catalytic area (bauxite or TiO2 doped by nanoparticles). The simulation of the conversion rate allows to correctly fit the experimental results. The temporal simulation shows that the reaction reaches equilibrium after a transitional stage lasting over one minute. The outcomes of the study highlight the importance of diffusion in the boundary layer and the usefulness of injecting micro-agitation into the microchannel flow. Under such conditions, salicylic acid degrades completely.

• 항공우주시스템공학회지
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• 제1권2호
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• pp.37-42
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• 2007

This paper proposes a numerical modeling approach to simulate the hybrid combustion phenomena. From the physical understandings of hybrid combustion, the computational domain was separated into three regions: the solid fuel, gas phase reactive flow, and the interface between solid and fluid. Moreover, for the accurate calculation, computational grids for these regions was generated at every time step considering the instantaneous moving interface which are governed by the balance equations using thermal pyrolysis. In the domain of reactive flow, by virtue of diffusion flame structure, turbulent combustion modeling was introduced using either mixture fraction approach or mean reaction rate approach.

• 대한전자공학회논문지SD
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• 제41권6호
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• pp.25-31
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• 2004

본 논문에서는 나노 스케일 확산 공정 모사를 위한 방법으로 동력학적 몬테칼로(kinetic Monte Carlo)를 소개하고자 한다. 먼저 동력학적 몬테칼로의 이론과 배경을 살펴보고 실제적인 이해를 돕기 위하여 실리콘 기판에 이온(전자) 주입 후 열처리과정에서 일어나는 점결함의 확산을 동력학적 몬테칼로를 이용하여 모사하는 간단한 예를 보여주고 있다. 동력학적 몬테칼로는 몬테칼로의 일종이지만 기존의 몬테칼로에서 구현하지 못하였던 물리적인 시간을 포아송 확률 과정을 통하여 구현하였다. 동력학적 몬테칼로 확산 공정 모사에서는 연속 확산 미분 방정식의 해를 구하는 기존의 유한 요소 수치 해석적 방법과 달리원자 상호간 혹은 원자와 결함 또는 결함들 간의 화학적 반응과 입자들의 확산 과정을 포아송 확률 과정에 따라 일어나는 화학적 반응, 입자들의 확산 사건의 연속으로 본다. 사건마다 고유의 사건 발생 확률을 갖고 이 사건 발생 확률에 따라 일어나는 확률적 사건의 연속적 발생으로 실제의 반도체 확산 공정을 시간에 따라 직접적으로 모사할 수 있다. 입자들 간의 화학적 반응 사건 확률과 입자들의 확산 공정에 필요한 확률적 인자들은 분자 동역학, 양자 역학적 계산, 흑은 실험으로 얻어진다.

• Computers and Concrete
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• 제10권5호
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• pp.523-539
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• 2012

Silica fume has long been used as a mineral admixture to improve the durability and produce high strength and high performance concrete. And in marine and coastal environments, penetration of chloride ions is one of the main mechanisms causing concrete reinforcement corrosion. In this paper, we proposed a numerical procedure to predict the chloride diffusion in a hydrating silica fume blended concrete. This numerical procedure includes two parts: a hydration model and a chloride diffusion model. The hydration model starts with mix proportions of silica fume blended concrete and considers Portland cement hydration and silica fume reaction respectively. By using the hydration model, the evolution of properties of silica fume blended concrete is predicted as a function of curing age and these properties are adopted as input parameters for the chloride penetration model. Furthermore, based on the modeling of physicochemical processes of diffusion of chloride ion into concrete, the chloride distribution in silica fume blended concrete is evaluated. The prediction results agree well with experiment results of chloride ion concentrations in the hydrating concrete incorporating silica fume.

• Computers and Concrete
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• 제16권6호
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• pp.847-864
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• 2015

This study aimed to develop models of sulfate diffusion and ettringite content profile in cement paste for the predication of the damage behavior in cement paste subject to external sulfate. In the models, multiphase reaction equilibrium between ions in pore solution and solid calcium aluminates phases and the microstructure changes in different positions of cement paste were taken into account. The distributions of expansive volume strain and expansion stress in cement paste were calculated based on the ettringite content profile model. In addition, more sulfate diffusion tests and SEM analyses were determined to verify the reliability and veracity of the models. As the results shown, there was a good correlation between the numerical simulation results and experimental evidences. The results indicated that the water to cement ratio (w/c) had a significant influence on the diffusion of sulfate ions, ettringite concentration profile and expansion properties in cement paste specimens. The cracking points caused by ettringite growth in cement paste specimens were predicted through numerical methods. According to the simulation results, the fracture of cement paste would be accelerated when the specimens were prepared with higher w/c or when they were exposed to sulfate solution with higher concentration.

• 전기화학회지
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• 제15권3호
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• pp.165-171
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• 2012

본 연구에서는 전기화학계에서 중요한 다중전자의 이동이 수반되는 전극 반응에 대하여 순환전위법의 특성곡선을 모델링하여, MATLAB 프로그램으로 구현하였다. 전극주변의 전기화학 물질전달계에 대하여 반무한 확산모델의 경계조건을 설정하였고, Fick의 농도방정식은 유한차분법으로 전개하여 수치해를 구하였고, Butler-Volmer 식으로부터 계산된 농도값을 전류의 값으로 전환하였다. 본 연구에서 구현된 수치해는 기존의 실험치들과 합리적으로 설명하고 있었으며, 이를 근거로 다중전자 전기화학 반응계에서 반응메카니즘에 대한 전극반응속도 상수와 CV 주사속도 영향을 효과적으로 해석할 수 있었다.

• Nuclear Engineering and Technology
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• 제41권8호
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• pp.1073-1078
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• 2009

A kinetic model for the oxidation of a $UO_2$ pellet to $U_3O_8$ powder has been suggested by considering the mass transfer and the diffusion of oxygen molecules. The kinetic parameters were estimated by a fitting of the experimental data. The activation energies for the chemical reaction and the product layer diffusion were calculated from the kinetic model. The oxidation conversion of a $UO_2$ pellet was simulated at various operating conditions. The suggested model explains the oxidation behavior of $UO_2$ well.