A recurring challenge in the field of nanocomposites is to control the spatial distribution of
nanoparticles (NPs) in a polymer matrix. This issue is of critical importance since it is now …

It is generally believed that the strength of the polymer–nanoparticle interaction controls the
modification of near-interface segmental mobility in polymer nanocomposites (PNCs) …

Atomistic molecular dynamics simulations have been performed to explore the effect of
interfacial bonding on the interphase properties of a nanocomposite system that consists of …

One key to optimizing the performance of polymer nanocomposites for high-tech
applications is surface ligand engineering of the nanofiller, which has been used to either …

It is crucial to understand how much and how far the structure and dynamics properties of
the polymer melt can be affected by incorporating nanoparticles (NPs) in the system. Here …

Coarse-grained molecular dynamics simulations have been performed to study a
nanometric polyamide-6, 6 film containing long chains (100 chemical repeat units), in …

We propose here to investigate the interaction between cis-1, 4 polybutadiene polymer
chains and a silica surface. We opt for mesoscopic simulations in order to simulate the …

We present a computational multiscale study of a metal–organic framework (MOF)/polymer
composite combining micro-and mesoscopic resolution, by coupling atomistic and coarse …

A procedure based on Molecular Dynamics (MD) simulations employing soft potentials
derived from self-consistent field (SCF) theory (named MD-SCF) able to generate well …

In this work by adopting coarse-grained molecular dynamics simulation, we focus our
attention on investigating the effect of the chemical coupling between polymer and …