• Proceedings of the Computational Structural Engineering Institute Conference
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• 2009.04a
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• pp.243-246
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• 2009

본 연구에서는 분자동역학 전산모사와 미시역학 모델을 이용하여 나노입자의 크기와 체적분율 변화가 나노복합재의 물성변화에 미치는 영향을 효과적으로 묘사할 수 있는 순차적 브리징 해석기법을 개발하였다. 나노 입자의 크기변화와 체적분율 변화에 따른 영률과 전단계수를 분자동역학 전산모사를 통해 예측한 후, 이를 연속체 모델에서 구현하기 위해 다중입자 모델을 적용하였다. 나노입자의 크기효과를 반영하기 위해 입자와 기지 사이에 유효계면을 추가적인 상으로 도입하였고, 체적분율 효과는 나노복합재를 둘러싸는 무한영역의 물성값을 통해 조절되도록 하였다. 유효계면과 무한영역의 물성을 입자의 반경과 체적분율의 함수로 근사한 후, 다양한 입자의 크기와 체적분율에서 나타나는 나노복합재의 물성변화를 예측하였다. 제안된 해석기법의 적용을 통해 분자동역학 전산모사 결과와 잘 일치하는 예측해를 효과적으로 얻을 수 있었다.

• KIISE Transactions on Computing Practices
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• v.20 no.10
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• pp.534-542
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• 2014

Multiscale modeling is a new simulation approach which can manage different spatial and temporal scales of system. In this study, as part of multiscale modeling research, we propose the way of combining two different simulation methods, molecular dynamics(MD) and stochastic rotation dynamics(SRD). Our conceptual implementations are based on LAMMPS, one of the well-known molecular dynamics programs. Our prototype of multiscale modeling follows the form of the third party implementation of LAMMPS. It added MD to SRD in order to simulate the boundary area of the simulation box. Because it is important to guarantee the seamless simulation, we also designed the overlap zones and communication zones. The preliminary experimental results showed that our proposed scheme is properly worked out and the execution time is also reduced.

• Composites Research
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• v.34 no.1
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• pp.70-75
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• 2021

This paper presents a novel algorithm to reconstruct meso-scale representative volume elements (RVE), referring to experimentally observed features of Sheet Molding Compound (SMC) composites. Predicting anisotropic mechanical properties of SMC composites is challenging in the multiscale virtual test using finite element (FE) models. To this end, an SMC RVE modeler consisting of a series of image processing techniques, the novel reconstruction algorithm, and a FE mesh generator for the SMC composites are developed. First, micro-CT image processing is conducted to estimate probabilistic distributions of two critical features, such as fiber chip orientation and distribution that are highly related to mechanical performance. Second, a reconstruction algorithm for 3D fiber chip packing is developed in consideration of the overlapping effect between fiber chips. Third, the macro-scale behavior of the SMC is predicted by the multiscale analysis.

• Journal of the Korea institute for structural maintenance and inspection
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• v.28 no.2
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• pp.69-76
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• 2024

The rheological properties of fresh concrete significantly influence its manufacturing and performance. However, the diversification of newly developed mixtures and manufacturing techniques has made it challenging to accurately predict these properties using traditional empirical methods. This study introduces a multiscale rheological property prediction model designed to quantitatively anticipate the rheological characteristics from nano-scale interparticle interactions, such as those among cement particles, to micro-scale behaviors, such as those involving fine aggregates. The Yield Stress Model (YODEL), the Chateau-Ovarlez-Trung equation, and the Krieger-Dougherty equation were utilized to predict the yield stress for cement paste and mortar, as well as the plastic viscosity. Initially, predictions were made for the paste scale, using the water-cement ratio (W/C) of the cement paste. These predictions then served as a basis for further forecasting of the rheological properties at the mortar scale, incorporating the same W/C and adding the cement-sand volume ratio (C/S). Lastly, the practicality of the predictive model was assessed by comparing the forecasted outcomes to experimental results obtained from rotational rheometer.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.20 no.3
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• pp.287-292
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• 2007

In general, the response of bulk material is independent of its size when it comes to considering classical elasticity theory. Because the surface to bulk ratio of the large solids is very small, the influence of surface can be negligible. But the surface effect plays important role as the surface to bulk ratio becomes larger, that is, the contribution of the surface effect must be considered in nano-size elements such as thin film or beam structure. Molecular dynamics computation has been a conventional way to analyze these ultra-thin structures but this method is limited to simulate on the order of $10^6{\sim}10^9$ atoms for a few nanoseconds, and besides, very time consuming. Analysis of structures in submicro to micro range(thin-film, wire etc.) is difficult with classical molecular dynamics due to the restriction of computing resources and time. Therefore, in this paper, the continuum-based method is considered to simulate the overall physical and mechanical properties of the structures in nano-scale, especially, for the thin-film.

• Composites Research
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• v.31 no.5
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• pp.251-259
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• 2018

In this paper, statistical volume element modeling method was developed for multi-scale progressive failure analysis of fiber reinforced composite materials. Big-size statistical volume elements (BSVEs) was considered to minimize the size effect in the micro-scale, by including as many fibers as possible. For that purpose, a mesh cutting method is suggested and adapted into the fiber model generator that creates finite element domain rapidly. The fiber defect model was also developed based on the experimental distribution of the fiber strength. The size effects from the local load sharing (LLS) are evaluated by increasing the fiber inclusion in the micro-scale model. Finally, continuum damage mechanics (CDM) model to the fiber direction was extracted from numerical analysis on BSVEs. And it was compared with strength prediction from typical representative volume element (RVE) model.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.26 no.6
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• pp.409-413
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• 2013

In this paper, we device stress-diffusion full coupling multiscale analysis method for battery electrode simulation. In proposed method, the diffusive and mechanical properties of electrode material depend on Li concentration are estimated using density function theory(DFT) simulation. Then, stress-diffusion full coupling continuum formulation based on finite element method(FEM) is constructed with the diffusive and mechanical properties calculated from DFT simulation. Finally, silicon nanowire anode charge and discharge simulations are performed using the proposed method. Through numerical examples, the stress-diffusion full coupling method shows more resonable results than previous one way continuum analysis.

• Magazine of RCR
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• v.18 no.4
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• pp.42-49
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• 2023

• Composites Research
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• v.18 no.4
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• pp.44-51
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• 2005

In this paper, we developed the direct numerical simulation(DNS) model considering the geometry of yams which consist of 3D orthogonal woven composite materials, and using this model, the dynamic behavior of under transverse low-velocity impact has been studied. To build up the micromechanical model considering tow spacing and waviness, an accurate unit structure is presented and used in building structural plate model based on DNS. For comparison, DNS results are compared with those of the micromechanical approach which is based on the global equivalent material properties obtained by DNS static numerical tests. The effects with yarn geometrical irregularities which are difficult to consider in a macroscopic approach are also investigated by the DNS model. Finally, the multiscale model based on the DNS concepts is developed to enhance efficiency of analysis with real sized numerical specimen and macro/micro characteristics are presented.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.547-550
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• 2004

We present a multiscale scheme which describes the dynamic pictures of atoms in the multiple length-scale systems. Large-scale atomic systems are reduced to coarse grained system by the quasicontinuum, of which the dynamic pathways are rendered by the action-derived molecular dynamics proved effective for multiple time-scale problems such as rare events. Adatom diffusions on the metal (001) surface are selected for our numerical examples. The energy barriers of the diffusions and the real dynamic trajectories of the adatoms are calculated.