• 한국전기전자재료학회논문지
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• 제27권12호
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• pp.767-775
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• 2014

New material design has obtained tremendous attention in material science community as the performance of new materials, especially in nano length scale, could be greatly improved to applied in modern industry. In certain conditions limiting experimental synthesis of these new materials, new approach by computer simulation has been proposed to be applied, being able to save time and cost. Recent development of computer systems with high speed, large memory, and parallel algorithms enables to analyze individual atoms using first principle calculation to predict quantum phenomena. Beyond the quantum level calculations, mesoscopic scale and continuum limit can be addressed either individually or together as a multi-scale approach. In this article, we introduced current endeavors on material design using analytical theory and computer simulations in multi-length scales and on multi-physical properties. Some of the physical phenomena was shown to be interconnected via a cross-link rule called 'cross-property relation'. It is suggested that the computer simulation approach by multi-physics analysis can be efficiently applied to design new materials for multi-functional characteristics.

• 한국건축시공학회:학술대회논문집
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• 한국건축시공학회 2021년도 가을 학술논문 발표대회
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• pp.133-134
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• 2021

Limestone-calcined clay-Cement (LC3) concrete provides a solution for sustainability, durability, and profitability of concrete industry. This study shows experimental studies of the macro properties (residual compressive strength), the meso properties (mesoscopic images), and micro properties (thermogravimetric (TG) analysis, X-ray powder diffraction (XRD), FTIR spectra, Raman spectra, Mercury intrusion porosimetry, and SEM) of LC3 paste with various mixtures and at high elevated temperatures (20 ℃, 300 ℃, 550 ℃ and 900 ℃). We find (1) Regarding to macro properties, LC3 cementitious materials are at a disadvantage in compressive strength when the temperature is higher than 300 ℃. (2) Regarding to meso properties, when the temperature reached 550 ℃, all samples generated more meso cracks. (3) Regarding to micro properties, first, as the substitution amount increases, its CH content decreases significantly; second, at 900 ℃, for samples with calcined clay, a large amount of gehlenite crystalline phase was found; third, at elevated temperatures (20 ℃, 300 ℃, 550 ℃ and 900 ℃), there is a linear relationship between the residual compressive strength and the cumulative pore volume; fourth, at 900 ℃, a large amount of dicalcium silicate was generated, and damage cracks were more pronounced. The experimental results of this study are valuable of material design of fire resistance of LC3 concrete.

• Computers and Concrete
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• 제8권2호
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• pp.125-142
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• 2011

In the present paper, a numerical simulation method based on mesoscopic composite structure of concrete, the truss network model, is developed to evaluate the diffusivity of concrete in order to account for the microstructure of concrete, the binding effect of chloride ions and the chloride concentration dependence. In the model, concrete is described as a three-phase composite, consisting of mortar, coarse aggregates and the interfacial transition zones (ITZs) between them. The advantage of the current model is that it can easily represent the movement of mass (e.g. water or chloride ions) through ITZs or the potential cracks within concrete. An analytical method to estimate the chloride diffusivity of mortar and ITZ, which are both treated as homogenious materials in the model, is introduced in terms of water-to-cement ratio (w/c) and sand volume fraction. Using the newly developed approaches, the effect of cracking of concrete on chloride diffusion is reflected by means of the similar process as that in the test. The results of calculation give close match with experimental observations. Furthermore, with consideration of the binding capacity of chloride ions to cement paste and the concentration dependence for diffusivity, the one-dimensional nonlinear diffusion equation is established, as well as its finite difference form in terms of the truss network model. A series of numerical analysises performed on the model find that the chloride diffusion is substantially influenced by the binding capacity and concentration dependence, which is same as that revealed in some experimental investigations. This indicates the necessity to take into account the binding capacity and chloride concentration dependence in the durability analysis and service life prediction of concrete structures.

• Computers and Concrete
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• 제9권4호
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• pp.257-273
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• 2012

Based on the heterogeneous characterization of concrete at mesoscopic level, Realistic Failure Process Analysis ($RFPA^{3D}$) code is used to simulate the failure process of concrete-filled tubular (CFT) stub columns. The results obtained from the numerical simulations are firstly verified against the existing experimental results. An extensive parametric study is conducted to investigate the effects of different concrete strength on the behaviour and load-bearing capacity of the CFT stub columns. The strength of concrete considered in this study ranges from 30 to 110 MPa. Both the load-bearing capacity and load-displacement curves of CFT columns are evaluated. In particular, the crack propagation during the deformation and failure processes of the columns is predicted and the associated mechanisms related to the increased load-bearing capacity of the columns are clarified. The numerical results indicate that there are two mechanisms controlling the failure of the CFT columns. For the CFT columns with the lower concrete strength, they damage when the steel tube yields at first. By contrast, for the columns with high concrete strength it is the damage of concrete that controls the overall loading capacity of the CFT columns. The simulation results also demonstrate that $RFPA^{3D}$ is not only a useful and effective tool to simulate the concrete-filled steel tubular columns, but also a valuable reference for the practice of engineering design.

• Geomechanics and Engineering
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• 제7권4호
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• pp.375-401
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• 2014

It is generally accepted that material heterogeneity has a great influence on the deformation, strength, damage and failure modes of rock. This paper presents numerical simulation on rock failure process based on the characterization of rock heterogeneity by using a digital image processing (DIP) technique. The actual heterogeneity of rock at mesoscopic scale (characterized as minerals) is retrieved by using a vectorization transformation method based on the digital image of rock surface, and it is imported into a well-established numerical code Rock Failure Process Analysis (RFPA), in order to examine the effect of rock heterogeneity on the rock failure process. In this regard, the numerical model of rock could be built based on the actual characterization of the heterogeneity of rock at the meso-scale. Then, the images of granite are taken as an example to illustrate the implementation of DIP technique in simulating the rock failure process. Three numerical examples are presented to demonstrate the impact of actual rock heterogeneity due to spatial distribution of constituent mineral grains (e.g., feldspar, quartz and mica) on the macro-scale mechanical response, and the associated rock failure mechanism at the meso-scale level is clarified. The numerical results indicate that the shape and distribution of constituent mineral grains have a pronounced impact on stress distribution and concentration, which may further control the failure process of granite. The proposed method provides an efficient tool for studying the mechanical behaviors of heterogeneous rock and rock-like materials whose failure processes are strongly influenced by material heterogeneity.

• Tribology and Lubricants
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• 제36권6호
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• pp.371-377
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• 2020

In In this study, we compared the results of a ball bearing life prediction model based on rolling element loads with the results of fatigue life prediction of ball bearings when a stress-based contact fatigue life prediction technique is applied to the ball bearing. We calculate the load acting on each rolling element by the external load of the bearing and apply the result to the Lundberg-Palmgren (LP) theory to calculate ball bearing life based on the rolling element. We also calculate stress-based ball bearing life through contact and fatigue analyses based on contact modeling of the ball and raceway while considering the fatigue test results of AISI 52100 steel. In stress-based life prediction, we use three high-cycle fatigue-determination equations that can predict the fatigue life when multi-axis proportional loads such as rolling-slide contact conditions are applied. These equations are derived from the stress invariant and critical plane methods and the mesoscopic approach. Life expectancy results are compared with those of the LP model. Results of the analysis indicated that the fatigue life was predicted to be lower in the order of the Crossland, Dang Van, and Matake models. Of the three, the Dang Van fatigue model was found to be the closest to the LP life.

• 한국ITS학회 논문지
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• 제15권2호
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• pp.36-49
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• 2016

도시 철도는 도시 광역권 교통수단으로, 주요 노선들이 만나는 환승역사의 경우, 역사내 보행 통행시 극심한 혼잡을 야기하며, 승강장 내 교통약자를 포함한 이용객들의 안전사고 위험이 높게 나타난다. 반영구적 도시교통 기반시설로의 도시철도역사는 초기 건설 당시 장기 이용 수요 예측을 실시하지만, 향후 신설 노선 및 환승(예정)역을 정확히 파악할 수 없고 건설완료 이후 토지이용계획이 급변할 경우, 예측 수요와 실제 수요는 상이하게 나타날 수 있으며, 확장이 제한적이고 대규모 추가공사 비용이 요구되기 때문에 도시철도 역사가 지닌 물리적 특성 및 이용자 요구에 따라 효율적인 개선이 필요하다. 본 연구에서는 도시철도역사 구조, 이동 동선 등 물리적 요소와 시시각각 변하는 도시철도 내 이용수요 등 변수를 고려하여 다양한 시나리오에 대한 효과분석이 가능한 도시철도역사 평가용 시뮬레이터 핵심 모형을 소개하고, 해당 시뮬레이터를 활용하여, 사당역 대피 시나리오를 분석하였다. 분석결과, 시뮬레이터 활용하여 유사상황 발생시 입체 공간 상에서 다양한 조건을 고려한 다수의 대피 경로 탐색이 용이하였으며, 사당역의 경우, 대피경로 정보제공을 통해 기존 대비 약 60% 대피시간을 절감할 수 있는 것으로 분석되었다.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.864-880
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• 2003

A unified picture for magnetism, superconductivity, quantum optics and other properties of molecule-based materials has been presented on the basis of effective model Hamiltonians, where necessary parameter values have been determined by the first principle calculations of cluster models and/or band models. These properties of the matetials are qualitatively discussed on the basis of the spin and pseudo-spin Hamiltonian models, where several quantum operators are expressed by spin variables under the two level approximation. As an example, ab initio broken-symmetry DFT calculations are performed for cyclic magnetic ring constructed of 34 hydrogen atoms in order to obtain effective exchange integrals in the spin Hamiltonian model. The natural orbital analysis of the DFT solution was performed to obtain symmetry-adapted molecular orbitals and their occupation numbers. Several chemical indices such as information entropy and unpaired electron density were calculated on the basis of the occupation numbers to elucidate the spin and pair correlations, and bonding characteristic (kinetic correlation) of this mesoscopic magnetic ring. Both classical and quantum effects for spin alignments and singlet spin-pair formations are discussed on the basis of the true spin Hamiltonian model in detail. Quantum effects are also discussed in the case of superconductivity, atom optics and quantum optics based on the pseudo spin Hamiltonian models. The coherent and squeezed states of spins, atoms and quantum field are discussed to obtain a unified picture for correlation, coherence and decoherence in future materials. Implications of theoretical results are examined in relation to recent experiments on molecule-based materials and molecular design of future molecular soft materials in the intersection area between molecular and biomolecular materials.

• 한국지구과학회지
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• 제21권4호
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• pp.437-448
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• 2000

강원도 영월 남부 지역의 청림 일대와 충북 가창산 일대에는 중기 석탄기의 갑산층이 북북서 방향으로 길게 분포한다. 이 연구는 갑산층 내의 석회암의 구성 입자와 조직 및 지화학적 특징, 그리고 석회암의 부존 상태를 규제하는 지질구조를 파악하기 위해 수행되었다. 갑산층의 석회암은 대체로 담회색 내지 담갈색을 띠며, 세립질의 치밀한 조직을 갖는다. 석회암의 구성 입자는 해백합, 유공충, 방추충, 개형충, 복족류 등의 파편으로 이루어졌다. 부분적으로 재결정 작용을 받아 세립의 결정질 방해석으로 이루어지기도 한다. 갑산층 석회암의 CaO, MgO, Al$_2$O$_3$, Fe$_2$O$_3$ 및 SiO$_2$의 함량을 분석한 결과 CaO 함량의 범위는 49.78 - 60.63%이며, MgO는0.74에서 4.63% 까지 변화한다. Al$_2$O$_3$와 Fe$_2$O$_3$는 각각 0.02${\sim}$0.55%, 0.02${\sim}$0.84% 까지 변화한다. 이들은 CaO의 함량이 비슷한 경우 이들의 값도 매우 비슷한 양상을 보여 준다. SiO$_2$는 대부분이 1.55${\sim}$4.80% 범위 내에서 변화하나 일부 시료에서 6% 이상의 높은 값을 나타낸다. CaO의 함량을 기준으로 할 때 석회암은 크게 49.78${\sim}$56.26%(A군)와 59.36${\sim}$60.38%(B군)의 범위 내에 분포하는 2개의 군으로 구분된다. A군의 석회암은 CaO의 함량 변화에 따라 Al$_2$O$_3$, Fe$_2$O$_3$ 및 SiO$_2$는 매우 불규칙하게 변화하며, MgO는 대체로 거의 비슷한 값을 갖는다. B군의 석회암 경우 MgO, Al$_2$O$_3$, Fe$_2$O$_3$ 및 SiO$_2$는 매우 비슷한 값을 나타내는 특징을 보여 준다. 연구 지역의 갑산층 석회석 자원의 부존 상태를 규제하는 지질구조 요소들은 적어도 다섯 번의 변형작용에 의해 형성되었다. 첫 번째 변형작용은 등사습곡구조를 형성시켰으며, 연구 지역 전역에 걸쳐 발달된 층리면과 평행한 엽리는 축면엽리로서 축을 갖는 노두규모의 습곡구조와 그와 관련된 축면엽리, 파랑습곡구조, 파랑엽리, 교차선구조 등의 지질구조 요소를 형성하였다. 세 번째 변형작용 동안에는 압축응력축의 방향이 대체로 동서 방향으로 바뀌었으며, 노두규모의 습곡구조, 파랑습곡구조, 파랑엽리, 교차선구조 등의 지질구조 요소를 형성하였다. 네 번째 변형작용은 세 번째 변형작용과 동일한 응력환경하에서 거의 연속해서 일어난 것으로 여겨지며, 지질도 규모의 향사구조 및 배사구조를 형성하였다. 다섯 번째 변형작용은 네 단계의 변형작용 중에 형성된 지질구조 요소들을 절단하는 취성 단층운동으로 특징된다. 이 중에서 갑산층 석회암의 분포는 첫 번째 변형작용 중에 형성된 등사습곡과 네 번째 변형작용 중에 형성된 지질도 규모의 향사 및 배사구조에 의해 지배되고 있다.