Application of molecular dynamics simulations in coatings and composites

This chapter discusses the use of molecular dynamics (MD) simulations in the development and understanding of coatings and composite materials. MD simulations are a powerful tool for investigating the behavior of atoms and molecules in a system, providing insights into the fundamental processes that underlie the properties of materials. This chapter begins with an introduction to the principles of MD simulations, including the various interatomic potentials used to describe the interactions between atoms. This chapter then goes on to discuss the application of MD simulations in the design and optimization of coatings and composites. Examples of specific applications include the study of the interfacial/bulk properties of polymer coatings, and the prediction of several performance properties of different coating composites. The authors also discuss the challenges and limitations of MD simulations, including the computational expense and the difficulty of accurately representing complex chemical reactions. They conclude by highlighting the future directions of MD simulations in coatings and composites, including the development of more accurate interatomic potentials and the integration of MD simulations with other modeling techniques. Overall, this chapter provides a comprehensive overview of the application of MD simulations in the field of coatings and composites, highlighting the key insights that can be gained through the use of this powerful computational tool.