TopicE: Modelling and Simulation
Multiscale modelling, covering atomic level simulations and meso- to macroscale studies, is one of the most efficient strategies in modern materials design and discovery. Joint application of theoretical and computational methods such as first-principles calculations, molecular dynamics, Monte Carlo simulations, analytical methods and semi-empirical models compared to experimental data allows to obtain a complete characteristics of an investigated material, including its thermodynamics, structure and thermophysics.
This symposium will cover recent methodological developments and applications of multiscale modelling in materials design and investigation. The focus will be set on the interplay between different properties and levels of description, ranging from atomic to macroscale. The second focus point will be understanding and explaining the underlying phenomena, and processes related to the investigated materials. Particular interest is attributed to computational and theoretical work with a strong connection to experiment. We shall start our discussion from metallic systems, including liquids and solids, but we encourage researchers working on polymers, organic materials or other systems to join in. The meeting will provide an excellent opportunity to build an interdisciplinary knowledge exchange platform for scientists interested in various aspects of computational materials science.
Selected presenters will be invited to submit their papers to the Archives of Metallurgy and Materials.