Slit-pore sorption isotherms by the grand-canonical Monte Carlo method

Autor:	Martin Schoen, Dennis J. Diestler, C. L. Rhykerd, John H. Cushman
Rok vydání:	1989
Předmět:	Markov chain Chemistry Monte Carlo method Biophysics Thermodynamics Noble gas Sorption Markov chain Monte Carlo Condensed Matter Physics symbols.namesake Hysteresis Dynamic Monte Carlo method symbols Physical and Theoretical Chemistry Molecular Biology Monte Carlo molecular modeling
Zdroj:	Molecular Physics. 66:1171-1182
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268978900100781
Popis:	The grand-canonical ensemble Monte Carlo method has been used to study sorption isotherms (plots of density versus chemical potential) for a rare-gas fluid in a slit-pore whose plane-parallel walls comprise rigidly fixed rare-gas atoms. Hysteresis in the vicinity of the capillary-condensation transition is evinced by fluctuations between liquid and vapour phases as the length of the Markov chain increases (at fixed chemical potential). The degree of hysteresis, which reflects the non-ergodic behaviour of the Markov chain, can be diminished by increasing the surface area of the pore wall and by extending the Markov chain. It is concluded that hysteresis is a non-equilibrium phenomenon that cannot be properly treated by equilibrium statistical-mechanical methods.
Databáze:	OpenAIRE
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