Solid deformation induced by the adsorption of methane and methanol under sub- and supercritical conditions

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.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (103 K)Download as PowerPoint slideHighlights► Deformation of graphitic slit pores. ► Differences between polar fluid (methanol) and non-polar fluid (methane) on solid deformation. ► Differences between sub-critical conditions and supercritical conditions on deformation.