title: Solid deformation induced by the adsorption of methane and methanol under sub- and supercritical conditions.
abstract: Carbonaceous materials with some degree of flexibility in their physical structure can expand or contract under the influence of the forces exerted by adsorbed molecules. To gain insight into how adsorption of non-polar and polar fluids could deform a carbon solid, we present GCMC simulations of sub- and supercritical adsorption of methane and methanol in slit-shaped pores whose walls are made of graphene layers. Our extensive simulation study shows that there is a strong correlation between solvation pressure and solid deformation, and that the expansion or contraction of the pore strongly depends on adsorbate loading, temperature and pore size.
authors.affiliation: School of Chemical Engineering, University of Queensland, St. Lucia, Qld 4072, Australia.
authors.forename: Van T
authors.initials: VT
authors.lastname: Nguyen
authors.forename: D D
authors.initials: DD
authors.lastname: Do
authors.forename: D
authors.initials: D
authors.lastname: Nicholson