The system of carbon tetrachloride and closed carbon nanotubes analyzed by a combination of molecular simulations, analytical modeling, and adsorption calorimetry

Using the combined techniques of molecular simulation, simple analytical modeling, and adsorption calorimetry, we propose new models describing adsorption onto closed carbon nanotubes. The models are capable of describing the adsorption isotherms and calorimetric enthalpy of carbon tetrachloride adsorption measured on three different closed carbon nanotubes. It is shown that the assumption of the presence of two types of surface centers (high- and low-energy centers) on external tube surfaces is sufficient to describe experimental adsorption and calorimetric enthalpy data.

Graphical abstractThe results of simultaneous fitting of experimental adsorption and enthalpy data using the proposed model. The applicability of the model was tested based on GCMC simulation results.Figure optionsDownload full-size imageDownload high-quality image (77 K)Download as PowerPoint slide