Multiscale Materials Modeling

With the advent of nanomaterials, different types of polymer-based composites developed as multiple scale analysis down to the nanoscale became a trend for development of new materials with new properties. Multiscale materials modeling continue to play a role in these endeavors as well. For example, Qian et al. [257] developed multiscale, multiphysics numerical tools to address simulations of carbon nanotubes and their associated effects in composites, including the mechanical properties of Young s modulus, bending stiffness, buckling, and strength. Maiti [258] also used multiscale modeling of carbon nanotubes for microelectronics applications. Friesecke and James [259] developed a concurrent numerical scheme to evaluate nanotubes and nanorods in a continuum. 

Glimm and Sharp [307] proposed a challenge to the twenty-first century researcher to consider multiscale materials modeling as a new paradigm in order to realize more accurate predictive capabilities. The context is to predict the macroscale/ structural scale behavior without disregarding the important smaller scale features. 

E. Barb6, C. Fu, M. Sauzay, Multiscale Materials Modelling, 2016. Dijon, France. 

Z. Xiao Guo (Ed.), Multiscale Materials Modeling, Woodhead Publishing, Abington, 2007. 

P. Gumbsch (Ed.), Third International Conference on Multiscale Materials Modelling, MMM 2006, J. Comput. Aided Mater. Des., vol. 14 (Suppl. 1) 2007. 

A.E. Ismail et al Using wavelet transforms for multiresolution materials modeling. Comp. Chem. Eng., Cont. Multiscale Distrib. Proc. Sys. 29, 689-700 (2005)... 

Yu TK, Yu CC, Orlowski M. A statistical polishing pad model for chemical mechanical polishing. IEEE lEDM Washington DC, Dec 5-8 1993. pp 865-868. Seok J, Sukam CP, Kim AT, Tichy JA, Cale TS. Multiscale material removal modeling of chemical mechanical polishing. Wear 2003 254 307-320. 

For die first case study, the particulate filled nanopolymers is studied. An investigation on viscometric flow for particulate filled nanopolymers is presented as the second case study in this chapter. Application of synthetic or natural inorganic fillers is reviewed as the third case study. The next two case studies are devoted to description of a multiscale micromechanical model and plication of cement materials reinforcement with nanoparticles. 

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]. 

Fig. 1 Hierarchical multiscale, multiparadigm approach to materials modeling, from QM to the mesoscale, incorporating breakthrough methods to handle complex chemical processes (eFF, ReaxFF). Adapted from our multiscale group site http //www.wag.caltech.edu/multiscale...

Structural complexity—The multiscale material structure of a catalytic coating can be accounted for in more detailed terms using sophisticated experimental and modeling techniques (e.g., the work of Koci et al. [8] involving digital reconstruction and numerical solutions at micro- and nanolevels). 

Fermeglia, M. Pricl, S. Multiscale molecular modeling in nanostructured material design and process system engineering. Comput. Chem. Eng. 33 (2009), pp. 1701-1710. 

Later, Van der Ven et al." also developed a multiscale KMC model that combined DFT calculations, cluster expansion techniques, and conventional MC and KMC algorithms to study Li diffusion in cathode materials, such as layered Li TiS2," spinel Lij. Ti204," and graphite anodes." First-principle... 

In this review, we introduce another approach to study the multiscale structures of polymer materials based on a lattice model. We first show the development of a Helmholtz energy model of mixing for polymers based on close-packed lattice model by combining molecular simulation with statistical mechanics. Then, holes are introduced to account for the effect of pressure. Combined with WDA, this model of Helmholtz energy is further applied to develop a new lattice DFT to calculate the adsorption of polymers at solid-liquid interface. Finally, we develop a framework based on the strong segregation limit (SSL) theory to predict the morphologies of micro-phase separation of diblock copolymers confined in curved surfaces. 

Symposium on Multiscale Modeling and Characterization of Elastic-Inelastic Behavior of Engineering Materials. Proceedings of the IUTAM Symposium held in Marrakech, Morocco, 20-25 October 2002. 2004 ISBN 1-4020-1861-4... 

Goldenfeld, N., B.P. Athreya, and J.A. Dantzig. 2005. Renormalization group approach to multiscale simulation of polycrystalline materials using the phase field crystal model. Phys. Rev. E 72 1-4. 

Fig. 14.11 Schematic representation of fiber spinning process simulation scheme showing the multiple scale simulation analysis down to the molecular level. This is the goal of the Clemson University-MIT NSF Engineering Research Center for Advanced Engineering Fibers and Films (CAEFF) collaboration. CAEFF researchers are addressing fiber and film forming and structuring by creating a multiscale model that can be used to predict optimal combinations of materials and manufacturing conditions, for these and other processes.

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