• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2010년도 추계학술대회 초록집
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• pp.113.2-113.2
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• 2010

We report that the novel covalent organic frameworks (COFs) are capable of reversibly providing an extremely high uptake capacity of carbon dioxide and hydrogen at room temperature. These COFs are designed based on the multiscale simulations approach via the combination of ab initio calculations and force-field calculations. For this goal, we explore the adsorption sites of carbon dioxide and hydrogen on COFs, their porosity, as well as carbon dioxide adsorption isotherms. We identify the binding sites and energies of $CO_2$ on COFs using ab initio calculations and obtain the carbon dioxide adsorption isotherms using grand canonical ensemble Monte Carlo calculations. Moreover, the calculated adsorption isotherms are compared with the experimental values in order to build the reference model in describing the interactions between the $CO_2/H_2$ and the COFs and in predicting the $CO_2$ and $H_2$ adsorption isotherms of COFs. Finally, we design three new COFs, 2D COF-05, 3D COF-05 (ctn), and 3D COF-05 (bor), for the high capacity $CO_2/H_2$ and $H_2$ storage.

• Composites Research
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• 제33권4호
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• pp.198-204
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• 2020

본 연구에서는 탄소나노튜브 다발을 포함하는 나노복합재료의 열-기계적 특성을 정량적으로 예측하기 위하여 분자동역학 전산모사와 유한요소 기반 균질화 기법을 적용하였다. 응집된 탄소나노튜브의 수가 증가함에 따라 동일한 탄소나노튜브의 체적분율에도 불구하고, 면내 영률 및 면내 전단계수는 감소하였고, 면내 열팽창계수는 증가함을 확인할 수 있었다. 계면의 두께를 조사하기 위하여 밀도의 반경 방향 분포(Radial density distribution)을 조사하였으며, 계면의 두께는 탄소나노튜브의 수와는 거의 무관함을 확인할 수 있었다. 기지와 계면은 등방성 재료로 가정하였으며, 예측한 계면의 열-기계적 특성에 따르면, 응집된 탄소나노튜브의 수가 증가함에 따라 계면의 영률 및 전단계수는 감소하였으며, 열팽창계수는 반대로 증가하였다. 이를 토대로, 탄소나노튜브 다발을 포함하는 PLA 나노복합재료의 열-기계적 특성 예측을 위한 멀티스케일 균질화 모델을 개발하였다.

• Composites Research
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• 제30권5호
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• pp.323-330
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• 2017

본 연구에서는 폴리프로필렌 내에 투입된 탄화규소 나노 입자들의 군집현상이 나노복합재의 역학적 거동에 미치는 영향을 고찰하기 위해 분자동역학 전산모사를 통해 얻은 정보를 연속체 역학 수준에 적용시키는 멀티스케일 해석을 수행하였다. 입자 간의 거리에 따른 계면 물성의 하락을 반영하는 모델을 이용하여, 다양한 군집 상황에 따른 고분자 나노복합재의 탄성거동 변화를 관찰하였다. 또한, 나노복합재의 기계적 거동에 영향을 미치는 주요 요인을 파악하여 군집밀도라는 새로운 지표를 정의하였다. 나노 입자의 군집밀도와 나노복합재의 탄성거동 간의 상관관계를 파악한 결과, 군집밀도의 값이 증가할수록 계면효과가 저하되어 최종적으로 나노복합재의 기계적 물성 상승이 억제되었다. 나노 입자의 랜덤분포를 고려한 해석을 통해, 동일한 군집밀도의 수치에 대해 나노복합재가 가질 수 있는 탄성계수의 범위를 파악할 수 있었다. 상관관계는 지수 함수형태로 표현될 수 있었으며, 이를 통해 나노 입자의 군집밀도를 이용하여 고분자 나노복합재의 기계적 거동을 효과적으로 예측 가능하다.

• 한국전산구조공학회논문집
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• 제31권4호
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• pp.173-181
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• 2018

최근 복합재료는 향상된 성능, 내구성 및 여러 특정 요구성능에 대한 설계 유연성으로 인해 다양한 분야에서 활발히 활용되고 있다. 컴퓨터 성능이 발달함에 따라, 복합재료의 복잡한 거동에 대한 정확도 높은 모델 역시 함께 연구되고 있으며, 이로 인해 가상시험이 복합재료 거동에 대한 실험을 대체하거나 보충하는데 중요한 역할을 하고 있다. 본 논문에서는 나노수준부터 구조물 단위까지 이르는 다양한 length scale의 homogenization을 통한 멀티스케일 모델링에 대한 문헌을 분석하였다. 또한, 콘크리트 거동 연구에 대한 통합모델의 특징을 다루었으며, 가상 시험기계에 대한 최근 연구동향 및 전망에 대하여 다루었다.

• Asian Journal of Atmospheric Environment
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• 제4권3호
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• pp.150-156
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• 2010

Inter-comparison of chemical transport models (CTMs) was conducted among four modeling research groups. Model performance of the ensemble approach to $O_3$ and $PM_{2.5}$ simulation was evaluated by using observational data with a time resolution of 1 or 6 hours at four sites in the Kanto area, Japan, in summer 2007. All groups applied the Community Multiscale Air Quality model. The ensemble average of the four CTMs reproduced well the temporal variation of $O_3$ (r=0.65-0.85) and the daily maximum $O_3$ concentration within a factor of 1.3. By contrast, it underestimated $PM_{2.5}$ concentrations by a factor of 1.4-2, and did not reproduce the $PM_{2.5}$ temporal variation at two suburban sites (r=~0.2). The ensemble average improved the simulation of ${SO_4}^{2-}$, ${NO_3}^-$, and ${NH_4}^+$, whose production pathways are well known. In particular, the ensemble approach effectively simulated ${NO_3}^-$, despite the large variability among CTMs (up to a factor of 10). However, the ensemble average did not improve the simulation of organic aerosols (OAs), underestimating their concentrations by a factor of 5. The contribution of OAs to $PM_{2.5}$ (36-39%) was large, so improvement of the OA simulation model is essential to improve the $PM_{2.5}$ simulation.

• Asian Journal of Atmospheric Environment
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• 제12권2호
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• pp.139-152
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• 2018

The urban model inter-comparison study (UMICS) was conducted in order to improve the performance of air quality models (AQMs) for simulating fine particulate matter ($PM_{2.5}$) in the Greater Tokyo Area of Japan. UMICS consists of three phases: the first phase focusing on elemental carbon (UMICS1), the second phase focusing on sulfate, nitrate and ammonium (UMICS2), and the third phase focusing on organic aerosol (OA) (UMICS 3). In UMICS2/3, all the participating AQMs were the Community Multiscale Air Quality modeling system (CMAQ) with different configurations, and they similarly overestimated $PM_{2.5}$ nitrate concentration and underestimated $PM_{2.5}$ OA concentration. Various sensitivity analyses on CMAQ configurations, emissions and boundary concentrations, and meteorological fields were conducted in order to seek pathways for improvement of $PM_{2.5}$ simulation. The sensitivity analyses revealed that $PM_{2.5}$ nitrate concentration was highly sensitive to emissions of ammonia ($NH_3$) and dry deposition of nitric acid ($HNO_3$) and $NH_3$, and $PM_{2.5}$ OA concentration was highly sensitive to emissions of condensable organic compounds (COC). It was found that $PM_{2.5}$ simulation was substantially improved by using modified monthly profile of $NH_3$ emissions, larger dry deposition velocities of $HNO_3$ and $NH_3$, and additionally estimated COC emissions. Moreover, variability in $PM_{2.5}$ simulation was estimated from the results of all the sensitivity analyses. The variabilities on CMAQ configurations, chemical inputs (emissions and boundary concentrations), and meteorological fields were 6.1-6.5, 9.7-10.9, and 10.3-12.3%, respectively.

• Interaction and multiscale mechanics
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• 제5권3호
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• pp.287-318
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• 2012

We apply a partitioned-solution (iterative-staggered) coupling method based on a fixed Eulerian mesh with the level set function to a large-deformation fluid-structure interaction (FSI) problem where a large-deformable thin structure moves in a high-speed flow field, as an airbag does during deployment. This method combines advanced fluid and structure solvers-specifically, the constrained interpolation profile finite element method (CIP-FEM) for fluid Eulerian mesh and large-deformable structural elements for Lagrangian structural mesh. We express the large-deformable interface as a zero isosurface by the level set function, and introduce virtual nodes with level sets and structural normal velocities to generate the level set function according to the large-deformable interfacial geometry and enforce the kinematic condition at the interface. The virtual nodes are located in the direction normal to the structural mesh. It is confirmed that application of the method to unfolded airbag deployment simulation shows the adequacy of the method.

• Interaction and multiscale mechanics
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• 제6권3호
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• pp.301-316
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• 2013

The influence of indenter geometry on nanoindentation was studied using a static molecular dynamics simulation. Dislocation nucleation, dislocation locks, and dislocation movements during nanoindentation into Al (001) were studied. Spherical, rectangular, and Berkovich indenters were modeled to study the material behaviors and dislocation activities induced by their different shapes. We found that the elastic responses for the three cases agreed well with those predicted from elastic contact theory. Complicated stress fields were generated by the rectangular and Berkovich indenters, leading to a few uncommon nucleation and dislocation processes. The calculated mean critical resolved shear stresses for the Berkovich and rectangular indenters were lower than the theoretical strength. In the Berkovich indenter case, an amorphous region was observed directly below the indenter tip. In the rectangular indenter case, we observed that some dislocation loops nucleated on the plane. Furthermore, a prismatic loop originating from inside the material glided upward to create a mesa on the indenting surface. We observed an unusual softening phenomenon in the rectangular indenter case and proposed that heterogeneously nucleating dislocations are responsible for this.

• Interaction and multiscale mechanics
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• 제6권4호
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• pp.395-409
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• 2013

Molecular dynamics (MD) systems are highly nonlinear and nonlocal, and the conventional model order reduction methods are ineffective for MD systems. The RBF-POD method (Lee and Chen, 2013) employed a radial basis function (RBF) approximated potential energies and inter-atomic forces of MD systems under the framework of the proper orthogonal decomposition (POD) method for the reduced-order modeling of MD systems. In this work, we focus on the numerical procedures of the RBF-POD method and demonstrate how to apply this approach to the modeling of ds-DNA molecules under stretching and bending conditions.

• 한국전산구조공학회:학술대회논문집
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• 한국전산구조공학회 2009년도 정기 학술대회
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• pp.47-50
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• 2009

본 논문에서는 불균질 재료의 균열진전을 해석하기 위한 방법으로 변절점 유한요소를 이용한 멀티스케일 기법을 제시하였다. 효율적인 해석을 위하여 서로 다른 스케일의 요소망을 적용하여 전체 모델의 자유도를 감소시킨다. 균열선단과 비교적 멀리 떨어져 있는 영역은 균질화 기법을 도입하여 불균질 재료에 대한 등가물성을 갖는 성긴 요소망으로 대체하고, 균열선단 주변의 요소망은 재료의 기하학적 특성과 불균질성을 반영하도록 조밀하게 구성한다. 한편 균열선단에 존재하는 응력 특이성을 표현하기 위하여 균열선단을 포함한 요소를 더욱 조밀한 요소망으로 분할하여 구성한다. 여기에서 서로 다른 스케일의 요소망 경계에는 변절점 유한요소를 적용함으로써 경계에서의 절점 연결조건과 적합성을 만족시킬 수 있다. 제시한 멀티스케일 기법을 수치예제에 적용함으로써 정확성과 효율성을 검증하였으며, 특히 불균질 성분이 균열진전에 미치는 영향을 경계조건과 T-응력의 관점에서 분석하였다.