Concurrent quantum/continuum coupling analysis of nanostructures

The influence of mechanical strain on the optical properties of spherical gold nanoparticles

“…It is relevant to note that the effects of mechanical strain on the electrical and optical properties of both bulk and nanostructured semiconductors (Pistol et al, 1995;Johnson et al, 1998;Audoit et al, 2005;Jiang and Singh, 1997;Lyons et al, 2002;Alizadeh et al, 2004) and more recently carbon nanotubes (Heyd et al, 1997;Liu et al, 2004;Qian et al, 2008) have been recognized and thus studied for some time.…”

Multiscale methods for mechanical science of complex materials: Bridging from quantum to stochastic multiresolution continuum

“…A multiscale concurrent approach was recently proposed by Qian et al [22]. In this approach, the tight-binding approach was integrated with the virtual atom cluster model developed earlier.…”

“…In many of these methods, the atomistic simulation is limited to particular regions of interest and the coupled analysis is limited to nanoscale structures and materials (e.g. carbon nanotubes (CNT)) [21,22].…”

Effect of waviness and orientation of carbon nanotubes on random apparent material properties and RVE size of CNT reinforced composites

“…Different multiscale methods have been proposed in the past for modeling CNT-RC materials accounting for the coupling of multiple length scales involved. Among them, concurrent and sequential approaches are the most widely applied [11,12]. Concurrent multiscale methodologies try to combine molecular dynamics and continuum methods, bridging the atomistic nanoscale to the continuum macroscale.…”