@RA spoke on polymer composites at the last BIOVIA Conference on the topic "Multi-scale Simulations of Polymer Composites". 

Abstract

At BIOVIA, we study the thermal and mechanical properties of polymer composites, such as epoxy resins with graphene or glass fillers, at both the atomistic and continuum scales. Using molelcular dynamics simulations we calculate the stress under applied strain, and determine the Young’s modulus, yield stress, and critical extension ratio, from which we abstract the fracture energy, which in turn is used to set up cohesive zone elements in a continuum model. This finite element model is then used to simulate delamination of a composite material under applied load. We also calculate the thermal conductivity of these materials, together with the thermal resistance at the matrix-filler boundary. The thermal properties obtained at the atomistic scale or used in a thermal analysis at the continuum scale using finite elements.

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