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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. Chemo-mechanical behaviour of battery electrodes

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.

II. Chemical structure vs. dielectric response of elastomeric composites

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

III. Morphology evolution & nonlinear viscoelastic response during processing

Quasi-solid state processing near the glass transition offers promising means for enhancing morphology and end-use properties of composites of polymers and nanoparticles. Efficient processing requires precise knowledge about the optimum processing parameters (e.g. temperature, strain rate). This work aims at developing advanced modelling approaches and tools, which capture highly complex nonlinear viscoelastic behaviour of nanoparticle-based materials during the quasi-solids tate processing.

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

IV. Intercalation degree of 2D nanoparticles vs. composite damage behaviour

This work investigates the effect of material composition, degree of intercalation, and interface and gallery properties on the strength of nanoclay-filled epoxy. 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.

V. CNT waviness imperfect bonding vs. rate-dependent yield/post-yield response

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. The energy absorption is expected to result from two main deformation mechanisms: (1) enhanced nonlinear finite deformation of epoxy in compression due to the presence of CNTs, and (2) CNT crack bridging mechanisms accompanied by CNT pull-out and interface debonding in tension. Part of 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.

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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.

VI. 2D nanoparticle intercalation and orientation vs. elastic response

The concept of effective particle was extended in this work to account for the tranversely isotropic properties of nanoclay particles with different degrees of exfoliation and orientations. The concept has been integrated with the FE-based numerical homogenisation and Mori-Tanaka theory to predict the effective elastic constants of nanoclay-filled polymer.

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