The potential energy curves of atom pairs and transport properties of high-temperature vapors of Cu and Si and their mixtures with He, Ar, and Xe gases.

The potential energy curves (PECs) for the homonuclear He-He, Ar-Ar, Cu-Cu, and Si-Si dimers, as well as heteronuclear Cu-He, Cu-Ar, Cu-Xe, Si-He, Si-Ar, and Si-Xe dimers, are obtained in quantum Monte Carlo (QMC) calculations. It is shown that the QMC method provides the PECs with an accuracy comparable with that of the state-of-the-art coupled cluster singles and doubles with perturbative triples corrections [CCSD(T)] calculations. The QMC data are approximated by the Morse long range (MLR) and (12-6) Lennard-Jones (LJ) potentials.

Chirality-Dependent Mechanical Properties of Bundles and Thin Films Composed of Covalently Cross-Linked Carbon Nanotubes.

The effect of nanotube chirality on the mechanical properties of materials composed of single-walled carbon nanotubes (CNTs) is poorly understood since the interfacial load transfer in such materials is strongly dependent on the intertube interaction and structure of the nanotube network. Here, a combined atomistic-mesoscopic study is performed to reveal the effect of CNT diameter on the deformation mechanisms and mechanical properties of CNT bundles and low-density CNT films with covalent cross-links (CLs). First, the pullout of the central nanotube from bundles composed of seven (5,5), (10,10), (20,20), (17,0), and (26,0) CNTs is studied in molecular dynamics simulations based on the ReaxFF force field.