We present a comprehensive review of methods and applications of molecular simulations
of interfacial systems. We give a detailed overview of the main techniques and major …

The in-depth study of the viscosity reduction mechanism of nanoparticles (NPs) is especially
important for the extraction of heavy oil resources. In this work, molecular dynamics (MD) …

Adding nanofillers in polymer matrices results in a slowing down of the polymer dynamics for
attractive polymer/nanofiller interactions. In this work, we perform atomistic molecular …

The mechanical properties of glassy polymer nanocomposites (PNCs) are investigated via a
new hierarchical computational methodology, which combines atomistic molecular …

Modern applications of polymers demand further elaboration of molecular-level structures as
well as control of various macro-level features. There have been significant advances …

It is well known that the properties of polymers can be improved by the incorporation of nano-
additives in the polymeric matrix, forming nanocomposite materials that often possess …

The interplay between nanoparticles and polymer domains dominates the particle
distribution and structural evolution of multiphase polymer blends. We herein report the …

It is well known that glassy polymer nanocomposites (PNC) exhibit heterogeneous
mechanical properties, with a distinct polymer/nanoparticle (NP) interfacial region. The …

The dynamics of polymer chains in poly (ethylene oxide)/silica (PEO/SiO2) nanoparticle
nanohybrids have been investigated via a combined computational and experimental …

Polymer nanocomposites (PNCs) have become essential components in many advanced
materials applications, from solid state battery electrolytes to high-performance structural …