Abstract
An integrated multiscale computational materials modelling toolbox developed to predict product and processing properties of carbonaceous mesophases is presented and used to simulate linear and non-linear rheology, processing flow induced textural transformation and carbon fibre textures. The spatial resolution of the predictions spans from the nanoscale to the microscale. The nanoscale processes that lead to defect nucleation are linked to process induced structuring. Modelling the linear rheology reveals the role of polydomain textures on the elasticity modulus and can be used to predict domain sizes from simple small amplitude oscillatory flows. Geometric modelling provides insights on fibre texture and elucidates the role of surface anchoring on the fibre structure. The shown ability of the integrated model to predict product structure, flow processing and rheology in a linked sequence demonstrates the utility of computational material science as an efficient and economical innovation tool.
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