Karatrantos A.V., Couture O., Clarke N.
Computational Methods for the Multiscale Modeling of Soft Matter, pp. 375-397, 2025
This chapter provides a comprehensive overview of how molecular dynamics (MD) simulations are applied to investigate the structure and dynamics of polymers in nanocomposites (with spherical, anisotropic, and functionalized nanofillers) at the molecular level. It highlights the ability of MD to capture phenomena such as self-healing, nanoparticle dispersion, polymer morphology, glass transition, and chain dynamics in nanocomposites. It explores both atomistic and coarse-grained MD approaches, discussing the critical role of force-fields in capturing interactions between polymers and nanoparticles. Advanced modeling techniques—such as hybrid MD/Monte Carlo simulations, multiscale modeling, and machine learning-driven force fields—are discussed as future directions to overcome current computational limitations and bring simulations closer to experimental scales.
