78 citations · 347 across the 22 of their papers we have counts for
22 papers
Trapping molecules in a covalent graphene-nanotube hybrid
Zhao Wang
This study employs molecular dynamics simulations to examine the physisorption behavior of hydrocarbon molecules on a covalent graphene-nanotube hybrid nanostructure. The results i…
Formation of interstellar complex polycyclic aromatic hydrocarbons: Insights from molecular dynamics simulations of dehydrogenated benzene
Meriem Hanine, Zhisen Meng, Shiru Lu +4
Small organic molecules are thought to provide building blocks for the formation of complex interstellar polycyclic aromatic hydrocarbons (PAHs). However, the underlying chemical m…
Chirality-Selective Transport of Benzene Molecules on Carbon Nanotubes
Zhao Wang
Using molecular dynamics simulations, we predict an effect of chirality on the conduction of benzene molecules along the surface of carbon nanotubes (CNTs) subjected to a thermal g…
Selective Conduction of Organic Molecules via Free-Standing Graphene
Zhao Wang
A race is held between ten species of organic gas molecules on a graphene substrate driven by thermal gradients via molecular dynamics. Fast conduction of the molecules is observed…
Low-Temperature Friction of Suspended Graphene: Negative friction?
Zhao Wang
Using molecular dynamics simulations, we probe a suspended graphene layer by a diamond-like-carbon tip at various temperatures. The force acting on the tip in the sliding direction…
Gear Junctions between Chiral Boron Nitride Nanotubes
Zhao Wang
A gear effect is demonstrated at parallel and cross junctions between boron nitride nanotubes (BNNTs) via atomistic simulations. The atoms of neighboring BNNTs are meshed together…