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Mini - symposium Title

MS009  Multiscale materials modeling


"Multiscale Materials Modeling" delves into the critical role of bridging atomistic understanding with macroscopic properties. This symposium will explore how quantum mechanics (QM) and molecular dynamics (MD) at the atomic level provide essential insights into atomic interactions, determining fundamental properties like mechanical strength, electronic behavior, and optical characteristics. Moving to the microscale, we will discuss phenomena such as dislocations and grain boundaries, which influence deformation and conductivity. At the mesoscale, we will examine how phase field modeling, dissipative particle dynamics (DPD), and kinetic Monte Carlo (kMC) simulations capture the collective behavior of structures and defects, bridging the gap between atomistic and continuum models. These mesoscale techniques provide critical insights into phase transformations, particle interactions, and stochastic processes that influence material properties. At the macroscale, we will cover how continuum mechanics and finite element analysis (FEA) model crucial practical properties. Through hierarchical modeling and coupled simulations, multiscale modeling integrates these scales, enhancing the predictive power of simulations and enabling the design of materials with tailored properties. This approach supports the optimization of materials for specific applications, offering a cost-effective and time-efficient alternative to experimental testing. Our discussions will span various applications, including but not limited to predicting deformation in mechanical engineering, designing semiconductors with specific electronic and optical properties, and understanding complex fluid behaviors. This symposium is essential for anyone interested in innovative material design and the comprehensive insights provided by multiscale modeling.

Lead Organizer

Prof. Kun-Han Lin, Department of Chemical Engineering, National Tsing Hua University, TAIWAN


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