Computational Modeling of Multifunctional Materials in Complex Systems

Dear Colleagues,

The continuous evolution of multifunctional materials—ranging from architected composites and metamaterials to bio-inspired and energy-harvesting systems—has driven strong demand for advanced computational modelling techniques. Understanding and optimizing the coupled physical behaviours of these complex systems require multiscale and multiphysics approaches that integrate continuum mechanics, finite element modelling, and emerging data-driven paradigms such as machine learning and physics-informed neural networks.

This Special Issue, “Computational Modeling of Multifunctional Materials in Complex Systems,” aims to bring together cutting-edge research on theoretical, numerical, and machine learning-based approaches for predicting and tailoring the performance of multifunctional materials. Its focus aligns with the scope of Materials by highlighting interdisciplinary studies in computational mechanics, materials informatics, and multiscale simulation. We invite authors to submit original research articles, communications, and comprehensive reviews covering, but not limited to, the following topics:

• Multiscale and multiphysics modelling of composite and metamaterial systems;
• Data-driven design and optimization of multifunctional materials;
• Physics-informed and graph-based neural networks for materials modelling;
• Simulation of coupled mechanical, thermal, and electrical phenomena;
• Computational frameworks for smart and bio-inspired materials.

We look forward to receiving your valuable contributions to this Special Issue.

Dr. Abolfazl Zahedi
Guest Editor

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

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