Influence of activated carbon porosity and surface oxygen functionalities’ presence on adsorption of acetonitrile as a simple polar volatile organic compound

Abstract

Based on series of porous carbon models, systematic Monte Carlo studies on the adsorption of acetonitrile (as a simple representative of polar volatile organic compounds) were performed. The influence of porosity and chemical composition of the carbon surface on CH₃CN adsorption was studied and it was shown that both the factors influenced the adsorption mechanism. A decrease in the pore size and the introduction of oxygen surface groups led to a rise in adsorption energy and to an increase in the filling of accessible volume in the low-pressure part of the isotherm. However, from a practical point of view, it is easier to increase the adsorption by introducing polar groups on the carbon surface than by modifying the porosity.

Keywords:

• acetonitrile
• volatile organic compounds
• adsorption
• activated carbons
• Monte Carlo simulations

Acknowledgements

The author acknowledges the use of the computer cluster at Poznań Supercomputing and Networking Centre (Poznań, Poland) and the Information and Communication Technology Centre of the Nicolaus Copernicus University (Toruń, Poland). The author acknowledges dr hab. Piotr A. Gauden (N. Copernicus University, Poland) for help with the preparation of the animations.

Disclosure statement

No potential conflict of interest was reported by the author.

Supplemental data

Supplemental data for this article can be accessed at doi:10.1080/09593330.2015.1018843.

Additional information

Funding

This work was supported by the Polish Ministry of Science and Higher Education [grant number: IP2012 034872] (Iuventus Plus)