MS121 - Bridging Molecular and Continuum Modelling for Innovative Material Discovery and Design
Keywords: Continuum Modelling, Corrosion processes, Density Functional Theory, Finite Element Methods, Material Design, Material Discovery, Material Optimization, Microstructural Effects, Molecular Mechanics, Molecular Modelling, Quantum Mechanics, Sustainable Materials, Multiscale Modelling
In the quest to advance material design and optimisation, bridging molecular- and continuum-scale modelling is crucial. This mini-symposium on “Bridging Molecular and Continuum Modelling for Innovative Material Discovery and Design” aims to explore cutting-edge multiscale approaches that seamlessly integrate molecular and continuum frameworks.
Molecular models based on Quantum Mechanics (QM) and Molecular Mechanics (MM) provide essential insights into the fundamental properties of materials, while continuum models, such as Finite Element Methods (FEM), offer robust tools for larger-scale simulations. This mini-symposium highlights methodologies that translate molecular parameters into continuum-scale predictions to refine and innovate material applications.
We will cover a range of topics, including corrosion processes, alloy optimisation, and the development of new sustainable materials. Special emphasis will be placed on translating microstructural effects from the molecular to the continuum scale, improving predictions and material design.
This mini-symposium invites experts from academia and industry to engage in collaboration and knowledge sharing. Our goal is to drive innovations in material science modelling that support new material development for a sustainable and resilient future.
Join us in exploring new computational solutions in material science.
