MCIATTP · Molecular to Continuum Investigation of Anisotropic Thermal Transport in Polymers

Molecular to Continuum Investigation of Anisotropic Thermal Transport in Polymers

This project addresses the gaps in scientific knowledge pertaining the understanding of thermal transport in polymer melts during manufacturing processes such as injection molding or 3D printing through Filament Deposition Manufacturing (FDM). Improvement of such processes requires macroscopic simulation of the flows involved. To this end, a molecular-to-continuum methodology is proposed to connect the current state of the art experimental findings with newly developed results from MD simulations and macroscopic network models to create the tools required for macroscopic (CFD) simulation of industrially relevant flows. The outcomes described in the project final report will benefit the EU plastics industry, economy and society through the development of more competitive products and the creation of jobs. Specifically, completion of the project’s goals: 1)Facilitates tuning of current manufacturing processes and makes possible the development of new ones in a cost efficient manner. 2)Allows optimization of polymer melt performance in current applications by controlling thermal conductivity to make better polymeric heat insulators (or conductors). 3)Expedites the development of new applications/technologies based on enhanced (or reduced) thermal conductivity (i.e., fast cooling flexible electronics, improved efficiency thermo-electric devices and super-insulators). The overall objectives of the project are tightly connected to the description the goals for each of the WP in the project proposal: First goal (WP1): Implement macroscopic network models able to predict the rheological behaviour of melts. The stress obtained through flow simulation of complex polymeric materials is then used together with the stress-thermal rule to provide predictions for the anisotropy in thermal conductivity. In WP1 the stress-thermal rule coefficient can be extracted for a limited number of chemistries from experimentally available data. Second goal (WP2): Develop the necessary molecular dynamics simulation tools to: (1) reproduce and extend current experimental dataset on thermal transport of entangled polymer melts. (2) improve the basic understanding of the structure-property relations leading to anisotropy in the thermal conductivity in polymers subjected to deformation or flow. Third goal (WP3): Combine the modelling developed in WP1 and the knowledge gained through WP2. Validation of the microscopic study of thermal transport in WP2 against experimental data allows extraction of the stress-thermal coefficients from molecular simulation. Comparison of experimental and simulation results can also help improve the understanding of the mechanism driving thermal transport in polymers. Forth goal (WP4): Develop the tools necessary for macroscopic (CFD) simulation of industrially relevant (non-isothermal and non-homogeneous) flows.

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