Molecular simulation of phase coexistence in adsorption in porous solids

Jorge, M and Seaton, N A (2002) Molecular simulation of phase coexistence in adsorption in porous solids. Molecular Physics, 100 (24). pp. 3803-3815. ISSN 0026-8976 (https://doi.org/10.1080/00268970210166255)

[thumbnail of Jorge-Seaton-MP2002-molecular-simulation-of-phase-coexistence]
Preview
 PDF. Filename: Jorge_Seaton_MP2002_molecular_simulation_of_phase_coexistence.pdf
Accepted Author Manuscript
Download (642kB)| Preview

Abstract

In this work a recently proposed method, the gauge-cell Gibbs ensemble Monte Carlo, is extended to deal with polar substances. The behaviour of water, a hydrogen bonding, weakly adsorbing fluid, is compared with that of methane, a strongly adsorbing, non-polar fluid, in the vicinity of the phase transition. The mechanisms of condensation for the two species are seen to be significantly different in nature. A systematic study of the effect of the pore width on the phase equilibrium of water is also performed. Our results show that the narrowing of the pore shifts the equilibrium transition pressure to lower values and reduces the extent of vapour metastability, but exerts little influence on the stability of the liquid phase.

ORCID iDs

Jorge, M ORCID logoORCID: https://orcid.org/0000-0003-3009-4725 and Seaton, N A;
  • Item type:Article
    ID code:42548
    Dates:
    Date
    Event
    20 December 2002
    Published
    Notes:This is an Author's Original Manuscript of an article published by Taylor & Francis Group in Molecular Physics: An International Journal at the Interface Between Chemistry and Physics in 2002, available online: http://www.tandfonline.com/10.1080/00268970210166255.
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 13:52
    Last modified:11 Nov 2024 10:19
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42548
CORE (COnnecting REpositories)