Multiscale Modeling of Advanced Materials and Composites: Microstructures, Interfaces, and Energy Applications

Dear Colleagues,

Recent advances in materials science highlight the pivotal role of multiscale modeling in understanding and designing complex material systems across a wide range time scales. From atomic-level methods, such as density functional theory and molecular dynamics, to mesoscale approaches, including kinetic Monte Carlo, Lattice Boltzmann, and phase-field modeling, to continuum-scale techniques, like finite element and finite volume methods, multiscale modeling provides a unified framework for capturing the physicochemical phenomena governing structural, transport, mechanical, chemical, and electrochemical behaviors. These capabilities are essential for the rational design of high-performance composites, next-generation energy materials, and functional membranes with tailored properties. Furthermore, the integration of machine learning with multiscale simulation is accelerating materials discovery and optimization by enabling the efficient navigation of vast design spaces.

This Special Issue brings together cutting-edge research that advances multiscale methodologies and applies them to challenges in structural integrity, energy conversion and storage, and interface engineering. We hope that this collection inspires continued exploration at the intersection of theory, simulation, and experimentation and provides a valuable reference for both established and emerging researchers in the field.

Dr. Zhou Yu
Guest Editor

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