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Sequential Multiscale Modeling of Multifunctional Nanocomposites
With a fast advancement of nanomanufacturing technology, various types of nanocomposites that incorporate functional nanofillers such as carbon nanotubes, graphene, organic and inorganic nanoparticles have got spotlights in science and engineering. Our group develop a brand new multiscale modeling and simulation methods to characterize extraordinary properties and behavior of polymer nanocomposites at a wide range of spatial and temporary scale. To enlarge the range of current computational experiment, we combine quantume level, atomic level, molecular level and fully continuum level simulation tools. Throuhg the combination of these computational tools, we establish structure-to-property relationship of various nano structured materials. Final goal of our research is the multiscale design of nanocomposites to enable scientists predict how overall behaviors of nanocomposits can be tailored by cotrolling the microstructures of nanocomposites.
Watch the movie of demage evolution of nanosilica/nylon nanocomposites simulated by Prof. Yang using molecular dynamics. We can visualize evolution of interfacial crack and its growth into larger void to cause failure of nanocomposites. If we can describe it using conventional continuum-based model, we can critically save the time required to establish property-relationship of nanocomposites. On elastic, thermoelastic, thermal transport, and elastoplastic behavior, Prof. Yang has successfully developed a noble sequential multsicale modeling approach for nanocomposites with collaboration partners at Seoul National University. A nonlinear multiscale model to account for the demage growth and hydrostatic pressure depenent yeilding of polymer nanocomposites is now being developed by Prof. Yang and collaboration partner Prof. Cho at Seoul National University.
References
[1] Hyunseong Shin, Seunghwa Yang, Seongmin Chang, Suyoung Yu, Maenghyo Cho, " Multiscale Homogenization Modeling for Thermal Transport Properties of Polymer Nanocomposites with Kapitza Thermal Resistance ", Polymer, 54(5), 1543-1554, 2013.02.
[2] Seunghwa Yang, Suyoung Yu, Junghyun Ryu, Jeong-Min Cho, Woomin Kyoung, Do-Suck Han, and Maenghyo Cho, " Nonlinear multiscale modeling approach to characterize elastoplastic behavior of CNT/polymer nanocomposites considering the interphase and interfacial imperfection ", International Journal of Plasticity, 41, 124-146, 2013.02.
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