Due to their exceptional properties, graphene and hexagonal boron nitride (h‐BN)
nanofillers are emerging as potential candidates for reinforcing the polymer‐based …

Simulation of molecular dynamics (MD) allows mimicking the systematic variation of
mechanical properties beyond the capacity of experimental methods. In this review, the …

Hybrid devices based on spin‐crossover (SCO)/2D heterostructures grant a highly sensitive
platform to detect the spin transition in the molecular SCO component and tune the …

Graphene is the strongest material ever studied and can be an efficient substitute for silicon.
This six-volume handbook focuses on fabrication methods, nanostructure and atomic …

Mechanical exfoliation techniques are widely used to create high quality graphene samples
for analytical use. Increasingly, mechanical methods are used to create large quantities of …

Molecular dynamics (MD) simulations are a powerful tool for detailed studies of altered
properties of liquids in confinement, in particular, of changed structures and dynamics. They …

Molecular dynamics (MD) simulations were adopted to compare the enhanced mechanical
and tribological properties of nitrile rubber composites reinforced by different functionalized …

For the simulations of polymer systems, coarse-grained (CG) models are often developed to
tackle the length and time scale limitations that are not feasible by all-atom molecular …

Recent experimental studies have demonstrated that the introduction of oxygen-containing
functional groups in graphene sheets can greatly enhance the mechanical properties of their …

Detailed atomistic (united atoms) molecular dynamics simulations of several graphene
based polymer (polyethylene, PE) nanocomposite systems have been performed. Systems …