Properties of Phenol Confined in Realistic Carbon Micropore Model: Experiment and Simulation

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.

Molecular simulation aided nanoporous carbon design for highly efficient low-concentrated formaldehyde capture

“…3.8, 5.0, 6.0, 7.2 and 10 Å, we constructed the theoretical adsorption isotherms (including: stable, metastable and unstable states) and isosteric heat of formaldehyde adsorption in pure and oxidized carbons using the grand canonical (GCMC) [38] and the gauge cell meso-canonical (MCMC) [39,40] Monte Carlo techniques at 303 K (section 2.1.-2.3 in the supporting information). From the equilibrium GCMC configurations of adsorbed formaldehyde, we computed the average number of hydrogen bonds (H-bonds) [41,42] and the X-ray total pair correlation functions (TPCF) of adsorbed formaldehyde using canonical Monte Carlo method and Debye model [43,44] (sections 2.5.-2.6 in the supporting information). To investigate the impact of phenolic and carboxylic groups on capturing of highly diluted formaldehyde in the wide range of pressures, we compute continuous formaldehyde adsorption isotherms in pure and oxidized 3.8, 5.0, 6.0, 7.2 and 10 Å micropores ( Figure 3 and Figure 6S in supporting information).…”

The influence of geometric heterogeneity of closed carbon nanotube bundles on benzene adsorption from the gaseous phase-Monte Carlo simulations

“…In order to analyze equilibrium configurations of C 6 H 6 adsorbed on CNT bundles, we generated 45 000 representative equilibrium configurations for the selected points on the isotherm (Table S1 of the supplementary material) (Wiśniewski et al 2015b). We start from the final configuration for each replica, and simulation was continued according the scheme described above.…”

“…Of course, the order of their appearance may be different depends on the given system. Therefore, one can easy state that the mechanism of C 6 H 6 (and other compounds) on non-ideal carbon nanotubes forming bundles is complex and it is still not fully known (Calvaresi and Zerbetto 2014;Wiśniewski et al 2015a;Wiśniewski et al 2015b). Snapshots of aromatics in carbon nanotube arrays (various intertube distances) may shed some light on the relationship between adsorption mechanism and the geometric heterogeneity of CNT bundles (Figs.…”

Phenol Molecular Sheets Woven by Water Cavities in Hydrophobic Slit Nanospaces

“…This is because of the molecular packing effects and strong lateral interactions in confining geometries. 18,19 It is generally accepted 20−22 that adsorption of phenol from aqueous solutions on carbon adsorbents is maximized at neutral pH, when the nanopore blocking and coadsorption of water molecules on the oxygen-containing functional groups (so-called "solvent effect") is the lowest. In hydrophobic ultramicropores and narrow supermicropores with pore sizes <1.4 nm, the pore filling with pure phenol phase has been postulated based on empirical correlations.…”