Project: ModElling Charge and Heat trANsport in 2D-materIals based Composites

Acronym	MECHANIC (Reference Number: JTC-2017_013)
Duration	01/02/2018 - 31/01/2022
Project Topic	Polymer-composites based on Graphene and related materials (GRM), e.g. thermoplastics and conductive flexible materials, hold promise for several European industrial areas including aerospace and automotive industries where GRM are used in coating of batteries and cables, de-icing etc. The composites of most interest comprise structurally complex membranes of Graphene Oxide (GO) and reduced Graphene Oxide (rGO). These are disordered on multiple length scales and incorporate local structural defects, and large amounts of functional groups. To date partners in the Flagship Core consortium (CNR/WP14) and companies (AVANZARE/WP15) lack knowledge to link measurements of electrical and thermal conductivities to the complex material morphology. For this reason, we target modelling of charge and heat transport in highly disordered (realistic) GO/rGO thin films, as they appear in composites. We conceive a multi-scale approach spanning from the nano- to the macro-scale, deliberately including any structural/chemical complexity of laboratory and industrial samples. We will use semi-empirical methods, focussing on trends which can only be provided by large-enough computational scale. We will ensure accuracy by using state-of-the-art DFT techniques, to extract local quantities and generate input data for model potentials. Experimental inputs will be used both for sample-construction and model validation. Hence, MECHANIC will move beyond the state-of-the-art by considering transport in large and realistic disordered systems. This will provide meaningful and trustworthy insights on transport physics and serve as design guides for GRM-composites in concerned Flagship WPs. The goal is to predict and understand charge and heat transport in GO and rGO samples and GO/rGO interfaces with a view to improve material efficiency and functionally enrich GO-based composites. MECHANIC brings together expertise from modelling on different scales, from the ab initio level to the continuum scale, and is characterized by a high level of interaction. CHALMERS will coordinate and provide interatomic force models to the consortium. UCL, with expertise in first-principles modelling of carbon nanostructures, will develop suitable tight-binding (TB) potentials. The potentials will be used in mesoscale heat and charge transport calculations by ICN2 and UCL (TB simulations of defected GRM structures), IZ-TECH (influence of nano-structuring and disorder) and UNICA (heat transport using MD). CNR and AVANZARE join the consortium as associated members to ensure strong connection and relevance of the work to experimental and industrial activities within the Flagship. The elaborated models for GRM-composites will be guided by experimental data, while simulations will be contrasted with real sample properties. MECHANIC will therefore develop a strategic analysis tool for the Flagship consortium, supporting technological and industrial objectives related to GRM composites applications.
Network	FLAG-ERA II
Call	FLAG-ERA Joint Transnational Call (JTC) 2017

Project partner

Number	Name	Role	Country
1	Chalmers University of Technology	Coordinator	Sweden
2	Université catholique de Louvain	Partner	Belgium
3	Catalan Institute of Nanoscience and Nanotechnology-ICN2	Partner	Spain
4	AVANZARE INNOVACION TECNOLOGICA S.L.	Observer	Spain
5	University of Cagliari	Observer	Italy
6	Italian National Research Council	Observer	Italy
7	Izmir Institute of Technology	Observer	Türkiye