Dear Colleagues,

Polymer nanocomposites are constituted of polymer and nanoparticles. They are widely applied in daily life, playing a very important role in the national economy. Thus, they attract widespread attention from researchers, leading to substantial progress in the associated experimental work. However, computational simulation has unique advantages in establishing the relationship among the microscopic structure, the thermodynamic mechanisms, and the properties, which can aid the corresponding experiments and provide a theoretical guide for the design of polymer-nanocomposite materials. The important properties include the nanocomposite rupture mechanism, viscoelasticity, rheology, electrical conductivity, thermal conductivity, formation kinetics, and so on. These properties depend on various factors, such as the polymer–nanoparticle interaction; the size, shape and concentration of nanoparticles; the physical and chemical properties of the polymer and nanoparticles and so on. Therefore, it is very important to investigate the underlying mechanisms at the molecular/microscopic scale, and to provide an understanding bridging between the mechanisms at microscopic scale and properties at macroscopic scale. Molecular dynamics simulation, Monte Carlo simulation, mean-field theory, classical density functional theory, and the finite element method are widely used in studies about polymer nanocomposites. Computational methods including but not limited to the above approaches are all suitable in this Special Issue “Multi-Scale Modeling of Polymer-Based Nanocomposites”.

Dr. Yangyang Gao
Dr. Bin Li
Guest Editors

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• polymer
• nanoparticle
• rupture mechanism
• viscoelasticity
• rheology
• electrical conductivity
• thermal conductivity
• self-assembly
• molecular simulation