Nanocomposites multiscale modeling

D. Porter Pragmatic multiscale modeling of bone as a natural hybrid nanocomposite. Matls. Sci. Eng. A 365, 38 15 (2004)... 

These are fields defined throughout space in the continuum theory. Thus, the total energy of the system is an integral of these quantities over the volume of the sample dt). The FEM has been incorporated in some commercial software packages and open source codes (e.g., ABAQUS, ANSYS, Palmyra, and OOF) and widely used to evaluate the mechanical properties of polymer composites. Some attempts have recently been made to apply the FEM to nanoparticle-reinforced polymer nanocomposites. In order to capture the multiscale material behaviors, efforts are also underway to combine the multiscale models spanning from molecular to macroscopic levels [51,52]. 

Yang, S., Yu, S., Kyoung, W., Han, D. S., and Cho, M. Multiscale modeling of size-dependent elastic properties of carbon nanotube/polymer nanocomposites with interfacial imperfections. Polymer, 53, 623-633 (2012). 

AyatoUahi, M. R., Shadlou, S., and Shokrieh, M. M., Multiscale modeling for mechanical properties of carbon nanotube reinforced nanocomposites subjected to different types of loading. Composite Structures, 93, 2250-2259 (2011). 

Oleg Borodin works as a scientist at the Electrochemistry Branch of the Army Research Laboratory, Adelphi, MD since 2011. After obtained a Ph.D. degree in Chemical Engineering in 2000 he worked in the area of multiscale modeling of liquid, ionic liquid and polymer electrolytes for battery and double layer capacitor applications, modeling of energetic composite materials, polymers in solutions, and polymer nanocomposites. He coauthored more than a hundred publications and four book chapters. His modeling efforts focus on the scales from electronic to atomistic and mesoscale. 

Zeng QH, Yu AB, Lu GQ (2008) Multiscale modeling and simulation of polymer nanocomposites. Prog Polym Sci 33 191... 

The remarkable properties of electrospun CNTs nanocomposites continue to draw attention in the development of multifunctional properties of nanostructures for many applications.. Multiscale model for calculation macroscopic mechanical properties for fibrous sheet is developed. Effective properties of the fiber at microscale determined by homogenization using modified shear-lag model, while on the second stage the point-bonded stochastic fibrous network at macroscale replaced by multilevel finite beam element net. Elastic modulus and Poisson s ratio dependence on CNT volume concentration are calculated. Effective properties fibrous sheet as random stochastic network determined numerically. We conclude that an addition of CNTs into the polymer solution results in significant improvement of rheological and structural properties. 

Figure 3.1 Multiscale modeling and simulation techniques for polymer nanocomposites.

The attempt to predict the behavior of nanocomposites from a mechanical or physical point of view has led to the development of various models [43—46]. However, further development of such nanomaterials depends on the fundamental understanding of their hierarchical structures and behaviors, which requires multiscale modeling and... 

At present nanocomposite pol5rmer/organoclay studies attained very big wide spreading. However, the majority of work done on this theme has mainly been of an applied character and theoretical aspects of the polymer s reinforcement by organoclays have been studied much less. In this chapter we describe a multiscale micromechanical model. 

Electronic structure methods provide detailed insight into optic and electronic properties and are useful in multiscale approaches. They are currently less suited for the simulation of filler materials and nanocomposites as the maximum feasible number of atoms (<10 ) and timescales (<10ps) are rather small. All-atom models on the basis of interatomic potentials (force fields) in combination with molecular dynamics (MD) are a powerful tool that allows the simulation of systems of lO-lOOnm size (up to 1(F atoms) for periods approaching microseconds. MD simulations rely on Newton s classical equations of motion ... 

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