Dear Colleagues,

Thanks to the rapid development and expansion of computational resources in the past 20 years, we have been able to extend the depth of our gaze on nature and engineering to the microscopic world at the atomic level through computer simulation. In particular, research exploring the macromolecular properties of materials as well as the molecular mechanics of intrinsic microstructures has been spotlighted for polymer nanocomposites in which functional polymers and/or nanoparticles are inserted. Through modeling and analysis based on continuum mechanics, molecular dynamics, and quantum mechanics, we can deeply grasp the characteristics of the microstructures that make up polymer materials and their physical properties.

The main goal of this Special Issue is to collect the latest contributions to research topics on functional polymers and polymer-based nanostructures. We welcome all kinds of computational/theoretical approaches, such as continuum mechanics of composites, all-atom molecular dynamics, density functional theory, Monte-Carlo method and coarse-grained modeling. Furthermore, multi-scale modeling that combines two or more simulation methodologies, coupling computer simulation with experiments and new polymer material design studies through machine learning algorithms are also highly recommended.

Prof. Dr. Joonmyung Choi
Guest Editor

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• smart functional polymers
• polymer nanocomposites
• interfaces and interphases
• molecular dynamics simulation
• multiscale modeling
• composite mechanics