Journal article
Properties of Phenol confined in realistic carbon micropore model: Experiment and simulation
The Journal of Physical Chemistry C, Vol.119(34), pp.19987-19995
2015
Abstract
Adsorption of phenol is still the subject of the never ending debate in the literature. In the current study the results of experimental measurements of phenol adsorption from gas phase on microporous carbon with known atomistic structure are reported for the first time. This structure was reproduced recently using the new reconstruction method proposed in this journal [ J. Phys. Chem. C 2014, 118, 12996−13007]. Next, using the GCMC simulation, we simulate phenol adsorption and we compare simulation with experimental data. The comparison of behavior of phenol in realistic pores with the behavior in ideal slit-like pores is given. The discussion leads to interesting conclusions about the value of k factor and about the properties of adsorbed phenol (RDF, number of hydrogen bonds, etc.). To our knowledge, this is the first paper showing the behavior of phenol in pores of realistic carbon.
Details
- Title
- Properties of Phenol confined in realistic carbon micropore model: Experiment and simulation
- Authors/Creators
- M. Wiśniewski (Author/Creator)S. Furmaniak (Author/Creator)A.P. Terzyk (Author/Creator)P.A. Gauden (Author/Creator)P. Kowalczyk (Author/Creator)
- Publication Details
- The Journal of Physical Chemistry C, Vol.119(34), pp.19987-19995
- Publisher
- ACS Publications
- Identifiers
- 991005540738107891
- Copyright
- © 2015 American Chemical Society
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.90 Water Treatment
- 2.90.27 Adsorption
- Web Of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- ESI research areas
- Chemistry