A molecular simulation study of adsorption and desorption in closed end slit pores: Is there a hysteresis loop?
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NOTICE: this is the author’s version of a work that was accepted for publication in Chemical Engineering Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Engineering Science, Vol.121 (2014)]. DOI: 10.1016/j.ces.2014.08.018
This paper reports detailed simulations of adsorption and desorption of argon in closed end slit pores with the aim of investigating the existence of hysteresis. The classical thermodynamic approach implies that there should be no hysteresis in a closed end pore because it assumes that the condensed phase is identical to a uniform bulk liquid and that the interface between the gas-like region and the dense adsorbate region is the same when the pore fills as when it empties. Our simulations show that hysteresis is possible and we support this assertion with evidence from a critical analysis of the classical equation. Our extensive results show that hysteresis can occur in closed end pores because of the continuous structuring of the adsorbed phase induced by the combined effects of the solid-fluid interaction and the fluid-fluid interaction.
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Fan, Chunyan; Do, D.; Nicholson, D. (2013)We present a molecular simulation study of adsorption and desorption in slit mesopores of uniform width with one end closed and explore the effects of pore dimensions (width and length), temperature and surface affinity ...
Fan, Chunyan; Do, D.; Nicholson, D. (2014)We have studied the adsorption of argon at 87 K in slit pores of finite length with a smooth graphitic potential, open at both ends or closed at one end. Simulations were carried out using conventional GCMC (grand canonical ...
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