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Nanocomposites Modelling Group


The Nanocomposites Modelling Group (NMG) in the IINM is led by Dr. Figiel, and it is focused on the development of experimentally-validated multiscale models for prediction and optimisation of processing-morphology-property relations in advanced functional materials filled with nanoparticles.

The models are to assist material scientists and engineers to select optimum: (1) material combinations (e.g. nanofiller type, nanofiller content), (2) nanofiller surface functionalisation, and (3) process parameters (e.g. temperature, strain rate), to control more efficiently the nanofiller dispersion and distribution, and thus to enhance end-use properties of functional materials.

The Group works closely with the Warwick Centre for Predictive Modelling (WCPM), and the Centre for Scientific Computing (CSC) at the University of Warwick on a range of research projects focussing on the development of robust methods for quantification of uncertainties in multiscale materials models, and development/application of efficient high peformance computing approaches for those models.

Research themes

I. Multiscale Computational Materials Design for Energy Storage

This research is focussed on the development of a chemo-mechanical modelling framework for prediction of the response of Li-ion battery electrodes based on silicon particles, subject to lithiation and delithiation cycles during battery performance.

For more details please see: Chemo-mechanical model for two-phase lithiation of Si particles (open access)

II. Multiscale Computational Materials Design for Energy Harvesting

This work aims at developing an electro-mechanical model to predict dielectric response of complex polymeric systems with grafted polar groups and nanoparticles.

III. Processing & Property Predictions for Polymer Nanocomposites
IIIa. Morphology transitions & nonlinear viscoelastic response

Processing near the glass transition offers means for enhancing morphology and end-use properties of nanocomposites. This work aims at developing advanced modelling approaches and tools, which capture nonlinear viscoelastic behaviour of nanoparticle-based materials during processing, and enable optimisation of processing parameters.

For more details please see: Computational Materials Science 84: 244-254, 2014, Composites Science and Technology, 75: 35-41, 2013, Modelling Simul. Mater. Sci. Eng. 18 015001

IIIb. Damage behaviour

This work investigates the effect of material composition, degree of intercalation, and interface and gallery properties on the strength of nanocomposites. Results indicate that gallery failure is a cause of nanocomposite strength reduction and, depending on the morphology, interfacial debonding is as important as gallery failure in affecting the nanocomposite strength.


For more details please see: Computational Materials Science 55: 10-16, 2012.

IIIc. Impact resistance

This research seeks to improve the impact resistance of traditional carbon fibre-based laminates by developing multifunctional nanocomposite coatings based on CNTs and epoxy, to mitigate effects resulting from impact loads. This research work provides predictions on the influence of material composition, nanocomposite morphology, and strain rate on the nonlinear compressive response and the resistance to crack propagation in epoxy-CNT nanocomposites.

multiscale_cst multiscale_cst_1

For more details please see: Computational Materials Science 82(1): 298-309, 2014; Structural Nanocomposites Engineering Materials 2013, pp 207-224; Composites Science and Technology 115: 52-59, 2015.

IIId. Elastic behaviour

Elastic constants (e.g. Young's modulus) of polymer nanocomposites as a function of nanoparticle content and orientation are predicted using FE-based numerical homogenisation and Mori-Tanaka theory.

For more details please see: Computational Materials Science 44 (4): 1332-1343, 2009.