• Interaction and multiscale mechanics
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• 제2권4호
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• pp.353-374
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• 2009

A new seamless multiscale simulation was developed for coupling the continuum model with its molecular dynamics. Kriging-based Finite Element Method (K-FEM) is employed to model the continuum base of the entire domain, while the molecular dynamics (MD) is confined in a localized domain of interest. In the coupling zone, where the MD domain overlaps the continuum model, the overall Hamiltonian is postulated by contributions from the continuum and the molecular overlays, based on a quartic spline scaling parameter. The displacement compatibility in this coupling zone is then enforced by the Lagrange multiplier technique. A multiple-time-step velocity Verlet algorithm is adopted for its time integration. The validation of the present method is reported through numerical tests of one dimensional atomic lattice. The results reveal that at the continuum/MD interface, the commonly reported spurious waves in the literature are effectively eliminated in this study. In addition, the smoothness of the transition from MD to the continuum can be significantly improved by either increasing the size of the coupling zone or expanding the nodal domain of influence associated with K-FEM.

• 정보과학회 컴퓨팅의 실제 논문지
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• 제20권10호
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• pp.534-542
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• 2014

멀티스케일 모델링은 시공간적으로 서로 다른 규모의 시스템을 다룰 수 있는 시뮬레이션 기법이다. 본 연구에서는 멀티스케일 모델링 연구의 일환으로 서로 다른 시뮬레이션 기법인 분자동역학과 확률회전동역학을 결합할 수 있는 방법을 제안한다. 분자동역학 프로그램 중 잘 알려진 오픈 소스인 LAMMPS를 기반으로 멀티스케일링 모델링을 구현하였으며 LAMMPS에서 정의한 제3자를 위한 표준 확장 방법을 따랐다. 제안된 방법에서는 확률회전동역학 모델을 기본으로 경계 영역은 분자동역학으로 해석 가능하게 하였고 심리스한 해석을 보장하기 위하여 중첩 영역과 정보 교환 영역을 함께 구현하였다. 예비실험을 수행한 결과, 제안된 멀티스케일 방법론이 기존 분자동역학 시뮬레이션 결과와 일치된 해석 결과를 보여주었으며 실행 시간 또한 단축시킬 수 있음을 확인하였다.

• Nuclear Engineering and Technology
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• 제36권3호
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• pp.229-236
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• 2004

Radiation hardening is a multiscale phenomenon involving various processes over a wide range of time and length. We present a multiscale model for estimating the amount of radiation hardening in pressure vessel steel in the environment of a light water reactor. The model comprises two main parts: molecular dynamics (MD) simulation and a point defect cluster (PDC) model. The MD simulation was used to investigate the primary damage caused by displacement cascades. The PDC model mathematically formulates interactions between point defects and their clusters, which explains the evolution of microstructures. We then used a dislocation barrier model to calculate the hardening due to the PDCs. The key input for this multiscale model is a neutron spectrum at the inner surface of reactor pressure vessel steel of the Younggwang Nuclear Power Plant No.5. A combined calculation from the MD simulation and the PDC model provides a convenient tool for estimating the amount of radiation hardening.

• Interaction and multiscale mechanics
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• 제4권3호
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• pp.173-185
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• 2011

A multiscale modeling scheme that addresses the influence of the nanoparticle size in nanocomposites consisting of nano-sized spherical particles embedded in a polymer matrix is presented. A micromechanics-based constitutive model for nanoparticle-reinforced polymer composites is derived by incorporating the Eshelby tensor considering the interface effects (Duan et al. 2005a) into the ensemble-volume average method (Ju and Chen 1994). A numerical investigation is carried out to validate the proposed micromechanics-based constitutive model, and a parametric study on the interface moduli is conducted to investigate the effect of interface moduli on the overall behavior of the composites. In addition, molecular dynamics (MD) simulations are performed to determine the mechanical properties of the nanoparticles and polymer. Finally, the overall elastic moduli of the nanoparticle-reinforced polymer composites are estimated using the proposed multiscale approach combining the ensemble-volume average method and the MD simulation. The predictive capability of the proposed multiscale approach has been demonstrated through the multiscale numerical simulations.

• Nuclear Engineering and Technology
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• 제41권1호
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• pp.11-20
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• 2009

Radiation effects on materials are inherently multiscale phenomena in view of the fact that various processes spanning a broad range of time and length scales are involved. A multiscale modeling approach to embrittlement of pressure vessel steels is presented here. The approach includes an investigation of the mechanisms of defect accumulation, microstructure evolution and the corresponding effects on mechanical properties. An understanding of these phenomena is required to predict the behavior of structural materials under irradiation. We used molecular dynamics (MD) simulations at an atomic scale to study the evolution of high-energy displacement cascade reactions. The MD simulations yield quantitative information on primary damage. Using a database of displacement cascades generated by the MD simulations, we can estimate the accumulation of defects over diffusional length and time scales by applying kinetic Monte Carlo simulations. The evolution of the local microstructure under irradiation is responsible for changes in the physical and mechanical properties of materials. Mechanical property changes in irradiated materials are modeled by dislocation dynamics simulations, which simulate a collective motion of dislocations that interact with the defects. In this paper, we present a multi scale modeling methodology that describes reactor pressure vessel embrittlement in a light water reactor environment.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2004년도 춘계학술대회
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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.

• Computers and Concrete
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• 제33권3호
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• pp.325-340
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• 2024

The growing demands for sustainable and high-performance construction materials necessitate a deep understanding of their physicochemical properties by that of these heterogeneities. This paper presents a comprehensive review of the state-of-the-art hierarchical multiscale modeling approach aimed at predicting the intricate physicochemical characteristics of construction materials. Emphasizing the heterogeneity inherent in these materials, the review briefly introduces single-scale analyses, including the ab initio method, molecular dynamics, and micromechanics, through a scale-bridging technique. Herein, the limitations of these models are also overviewed by that of effectively scale-bridging methods of length or time scales. The hierarchical multiscale model demonstrates these physicochemical properties considering chemical reactions, material defects from nano to macro scale, microscopic properties, and their influence on macroscopic events. Thereby, hierarchical multiscale modeling can facilitate the efficient design and development of next-generation construction.

• Interaction and multiscale mechanics
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• 제1권4호
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• pp.437-448
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• 2008

This paper examined the stability of high-dense dislocation substructures (HDDSs) associated with martensite laths in High Cr steels supposed to be used for FBR, based on a series of dislocation dynamics (DD) simulations. The DD simulations considered interactions of dislocations with impurity atoms and precipitates which substantially stabilize the structure. For simulating the dissociation processes, a point defect model is developed and implemented into a discrete DD code. Wall structure composed of high dense dislocations with and without small precipitates were artificially constructed in a simulation cell, and the stability/instability conditions of the walls were systematically investigated in the light of experimentally observed coarsening behavior of the precipitates, i.e., stress dependency of the coarsening rate and the effect of external stress. The effect of stress-dependent coarsening of the precipitates together with application of external stress on the subsequent behavior of initially stabilized dislocation structures was examined.

• Korean Chemical Engineering Research
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• 제45권6호
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• pp.582-590
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• 2007

Water gas shift reaction(WGSR)이 일어나는 파이럿 규모 고온반응기에서의 거동 및 성능을 예측하기 위하여 수학적 모델을 수립하고 모사를 수행하였다. 반응기의 형상, 유체 및 열 이동에 대해 상세한 모델링이 가능한 전산유체역학 기법과 공정시스템 공학에서 사용되는 공정모사 기법을 함께 사용한 multiscale 모델링 및 모사를 수행하였으며, 그 결과를 일반 공정모사와 비교하였다. Multiscale 모사를 통해 CO의 전환율은 최고 0.85, 발열반응으로 인해 충전층의 온도는 약 720 K까지 오름을 알 수 있었다. 또한 동적모사를 통해 시간에 따른 반응기내에서의 온도분포, 전환율 분포 등의 주요한 변수 및 성능들의 시간에 따른 변화를 예측할 수 있었다. Multiscale 모사 기법은 파이럿 규모의 반응기뿐 아니라 상업규모의 공정에 대해 실제 상황을 상세히 반영하여 정확한 예측이 가능하므로, 상업공정 설계에 주요한 기술로 사용될 수 있다.

• Interaction and multiscale mechanics
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• 제3권1호
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• pp.1-22
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• 2010

In this paper one introduces a method of multiscale modelling called collection of dynamical systems with dimensional reduction. The method is suggested to be an appropriate approach to theoretical modelling of phenomena in mechanics of materials having in mind especially dynamics of processes. Within this method one formalizes scale of averaging of processes during modelling. To this end a collection of dynamical systems is distinguished within an elementary dynamical system. One introduces a dimensional reduction procedure which is designed to be a method of transition between various scales. In order to consider continuum models as obtained by means of the dimensional reduction one introduces continuum with finite-dimensional fields. Owing to geometrical elements associated with the elementary dynamical system we can formalize scale of averaging within continuum mechanics approach. In general presented here approach is viewed as a continuation of the rational mechanics.