Webinar: Mechanical Properties of Glassy Polymer Nanocomposites via Atomistic and Continuum Models: The Role of Interphases

CaSToRC, the HPC National Competence Centre,
invites you to the SimEA Online Seminar Series

About the SimEA project Seminar Series

The SimEA project Seminar Series aims at promoting and disseminating scientific knowledge, focusing on Computational Science and Engineering, by featuring prominent researchers from around the world presenting their views and addressing key questions. 

Abstract

The effect of the properties of an interphase property on the mechanical behavior of the silica–polybutadiene polymer Nanocomposite (PNC) is investigated via combined homogenization and molecular dynamics (MD) simulations. In the current work, we propose a multi-scale computational methodology consisting of detailed microscopic simulations and continuum modelling (homogenization) approaches for predicting the spatial distribution of the mechanical properties in PNCs. The homogenization methodology is based on a systematic nano/micro/macro coupling between detailed atomistic MD simulations and the variational approach based on the Hill-Mandel lemma. The model system glassy-PB/silica NC's was studied at different volume fraction of NP. Using MD simulations, the polymer/NP interphase in PNCs is directly examined by probing the distribution of the density and the stress profile at equilibration.

Based on this analysis, two different interfaces with width of 5 Å and 10 Å, defined from the outer surface of NP, are considered. The effective Young modulus and poison ratio of the interphases are calculated from the relation between the local stress and strain showing high rigidity compared to the bulk material. The mechanical properties at the interphases and the polymer matrix are used, together with homogenization approach, to develop a continuum model for the prediction of mechanical properties of the PNC. A good agreement between the calculated effective mechanical properties through MD and continuum models is observed.

About the Speaker

Hilal Reda is currently an associate researcher at the Cyprus institute under a Marie Curie individual fellowship. The aim of his project is to propose a multi-scale computational methodology consisting of detailed microscopic simulations and continuum modelling (homogenization) approaches for predicting the spatial distribution of the mechanical properties in polymer nanocomposites (PNC). He has good acknowledge and a concrete foundation in computational materials, multiscale modeling, topology optimization, wave propagation analysis and polymer nano-composites. In particular, he has experience in:

1. Developing linear and nonlinear homogenization methods for periodic discrete structures.

2. Wave propagation analysis in linear and nonlinear region for discrete periodic structures.

3. Deriving closed-form expressions of the effective mechanical properties for a wide range of two-dimensional artificial materials under small deformations for topology optimization.

4. Computation of the mechanical properties of glassy polymer nanocomposites via atomistic and continuum models: The role of Interphases.

5. Publishing more than 30 articles on the characterization and development of the homogenization method in linear and nonlinear regions with wave propagation analysis, taking into account the microstructure size effects, in international journals with high impact factors (such as: Composite Structure, Journal of Sound and Vibration, International journal of Non Linear Mechanics, Journal of Engineering Science, Journal of Sound and Vibration).

Download the Autumn 2021 Online EuroCC & SimEA Seminar Series Programme here.

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 101030430

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 810610

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