Solid phase of Krypton on the exterior of individual single-walled carbon nanotubes

TL;DR

This study uses Grand Canonical Monte Carlo simulations to investigate Krypton adsorption on single-walled carbon nanotubes, revealing incommensurate solid formation at low temperatures and high pressures, aligning with recent experimental findings.

Contribution

It provides the first computational evidence of Krypton forming an incommensurate solid inside carbon nanotubes at specific conditions.

Findings

Incommensurate solid forms at T<85K and high pressure.

Solid melts above 85K.

Simulation results agree with experimental data.

Abstract

We have computed the adsorption of Krypton in a closed single-walled carbon nanotube using the method of Grand Canonical Monte Carlo. Our results indicate evidence of an incommensurate solid formed at high pressure and low temperature (T<85K), before the formation of a second layer. The solid melts above that temperature. Our simulations are in good agreement with novel experimental results for adsorption in individual carbon nanotubes.