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Computational Nanotechnology for Functional Coatings: from atomistic to mesoscopic methods

Welchy Leite Cavalcanti - Fraunhofer Institute for Manufacturing Technology and Advanced Materials (IFAM)

The computer simulations are powerful tools to understand and determine properties and behaviour for a broad range of materials and diverse applications, going to different time and length scales. In the applied computational chemistry group at IFAM the computer simulations have been successfully applied to support the experiments and develop coatings with improved functionalities. The computational nanotechnology has been carried out to develop enhanced coatings with different functionalities, for instance, anti-acing function, anti-corrosion performance, antifouling, adhesion, and release properties. In this context the molecular state and the interactions among the coating matrix, the particles and the surface play a fundamental rule. The computer simulations are an effective way to determine properties influenced by the atomistic/molecular state. Within the course we will provide an overview of successful cases where we have applied the computational nanotechnology to support the experiments and develop coatings with improved functionalities, as anti-corrosion, anti-icing and adhesion properties. The basic principles of different approaches ranging from atomistic to mesoscopic methods will be explained during the course and tutorials. Concerning the methods, the course will focus on the following approaches: molecular dynamics (MD), Monte Carlo (MC), Dissipative Particle Dynamics (DPD) and coarse-graining (CG). The students will carry out simulations for different molecular systems using the presented methods. They will learn how to apply those methods to model properly chosen molecular systems. They will be guided to specific software packages, learning the setting up of inputs, and interpretation of outputs via different analysis tools.

Abstract Cavalcanti