Molecular simulation of phase coexistence in adsorption in porous solids

M Jorge, N A Seaton

Research output: Contribution to journalArticle

48 Citations (Scopus)

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.

LanguageEnglish
Pages3803-3815
Number of pages13
JournalMolecular Physics
Volume100
Issue number24
DOIs
Publication statusPublished - 20 Dec 2002

Fingerprint

Adsorption
porosity
adsorption
transition pressure
Fluids
Water
fluids
Phase Transition
Methane
Hydrogen Bonding
Phase equilibria
metastable state
water
Gages
Condensation
Hydrogen bonds
liquid phases
methane
simulation
condensation

Keywords

  • polar substances
  • water adsorption
  • porous solids

Cite this

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Molecular simulation of phase coexistence in adsorption in porous solids. / Jorge, M ; Seaton, N A .

In: Molecular Physics, Vol. 100, No. 24, 20.12.2002, p. 3803-3815.

Research output: Contribution to journalArticle

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AU - Seaton, N A

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AB - 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.

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