Molecular dynamics study of the mechanical properties of hydrated calcium silicate enhanced by functionalized carbon nanotubes.

Context: The incorporation of functionalized carbon nanotubes can enhance the mechanical properties of cement-based materials. However, the types of functional groups and their roles in composite materials are not yet clear. In this study, molecular dynamics (MD) simulation methods were employed to investigate the mechanical performance of hybridized calcium silicate hydrate gel reinforced with pure carbon nanotubes, epoxy-coated carbon nanotubes, carboxylated carbon nanotubes, and hydroxylated carbon nanotubes.

Effect of shear strain on the electronic and optical properties of Al-doped stanane.

Context: The quasi-metallic properties of stanene limit its prospects in optoelectronic devices. Based on first-principles calculations, a systematic study is conducted on the tuning effects of surface hydrogenation and Al atom doping on the electronic and optical properties of stanene. Surface hydrogenation serves as an ideal way to open the forbidden band of stanene, and Al atom doping further increases hydrogenated stanene (stanane) band gap to 0.