Show simple item record

dc.contributor.authorDiao, R.
dc.contributor.authorFan, Chunyan
dc.contributor.authorDo, D.
dc.contributor.authorNicholson, D.
dc.identifier.citationDiao, R. and Fan, C. and Do, D. and Nicholson, D. 2016. Monte Carlo Simulation of Adsorption-Induced Deformation in Finite Graphitic Slit Pores. Journal of Physical Chemistry C. 120 (51): pp. 29272-29282.

We present a grand canonical Monte Carlo simulation study of deformation in graphitic slit pores induced by argon adsorption at sub- and supercritical temperatures. We find that solvation pressure is the driving force for the deformation. This is analyzed by studying its spatial distribution across the pore in order to understand the effects of adsorbate location on the deformation. We find that (1) pore width affects the packing of the adsorbate molecules and note that the zero solvation pressure at saturation pressure could be used to distinguish between commensurate and incommensurate pores, and (2) thermal fluctuation increases with temperature meaning that molecular excursions are closer to the pore walls at high temperatures, resulting in greater repulsion compared to that at lower temperatures. Consequently, the pore deformation depends on an intricate interplay between packing and thermal fluctuation.

dc.publisherAmerican Chemical Society
dc.titleMonte Carlo Simulation of Adsorption-Induced Deformation in Finite Graphitic Slit Pores
dc.typeJournal Article
dcterms.source.titleJournal of Physical Chemistry C
curtin.departmentDepartment of Chemical Engineering
curtin.accessStatusFulltext not available

Files in this item


There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record