Molecular simulation of phase coexistence in adsorption in porous solids

• Type: Article in International Scientific Journal
• Date: 2002

Authors

Miguel Ângelo da Silva Jorge (Author) FEUP; Nigel A. Seaton (Author) Other

Journal

Title: Molecular Physics

Vol. 100 No. 24

Pages: 3803-3815

ISSN: 0026-8976

Publisher: Taylor & Francis

Indexing

ISI Web of Science

Scopus

COMPENDEX

INSPEC

Scientific classification

FOS: Engineering and technology > Chemical engineering

CORDIS: Physical sciences > Chemistry > Molecular chemistry

Other information

DOI: 10.1080/00268970210166255

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific