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Design of Material Systems: Mathematics and Physics of the Archetype-Genome Exemplar

Y. LI, J. MOORE, S. M. GREENE, W. K. LIU

Abstract


Recent material modeling efforts have focused on non-linear materials as a “genome” which can be predicted numerically. This leads to a modular approach to predicting this genome based on fundamental material building blocks, their interaction and ultimate conformations. The following work applies such an approach to polymer nanocomposites at two scales, that of continuum mechanics and that of coarse-grained molecular dynamics. The continuum simulations show system properties such as loss tangent. The coarse-grained simulations show properties such as viscosity and diffusion coefficients along with input information for the continuum models such as a mapping from nanofiller volume fraction to interphase volume and interphase properties.

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