Simulation study of the effect of the chemical heterogeneity of activated carbon on water adsorption

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Jorge, M and Schumacher, C and Seaton, N A (2002) Simulation study of the effect of the chemical heterogeneity of activated carbon on water adsorption. Langmuir, 18 (24). pp. 9296-9306. ISSN 0743-7463 (https://doi.org/10.1021/la025846q)

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Abstract

In this paper we present results from the molecular simulation of water adsorption in slit-shaped activated carbon pores. We calculate adsorption isotherms by grand canonical Monte Carlo (GCMC) simulation, Henry's constants by Monte Carlo integration, and vapor-liquid equilibrium data by the gauge-cell Monte Carlo method, to investigate the chemical heterogeneity of activated carbon adsorbents. Several types of polar oxygen-containing sites are placed on the surface of the carbon with different densities and local distributions, in order to determine the individual effects of each of these factors on the adsorption of water. Our results confirm the role of surface sites in the enhancement of water adsorption, Furthermore, we show that the local distribution of these sites has a strong effect on low-pressure adsorption, while the overall site density affects mainly the vapor-liquid phase transition. The type of oxygen-containing group is shown not to be of critical importance, since more complex groups can effectively be represented by simpler sites. This study forms the basis for the development of a model for activated carbon that is able to represent the chemical heterogeneity of this type of material.

ORCID iDs

Jorge, M ORCID logoORCID: https://orcid.org/0000-0003-3009-4725, Schumacher, C and Seaton, N A;
  • Item type:Article
    ID code:42547
    Dates:
    Date
    Event
    26 November 2002
    Published
    Notes:This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Langmuir, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/la025846q.
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 13:50
    Last modified:12 Dec 2024 02:45
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42547
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