Adsorption-Induced Deformation in Nanopores: Unexpected Results Obtained by Molecular Simulations

The adsorption of a fluid in a nanoporous material induces deformations of the solid. The saturating regime, where the solid is filled with liquid, generally exhibits a linear relationship between the liquid pressure and the solid strain. This provides an experimental way to measure the elastic moduli of the solid walls. For large pores, the strain is determined by the pressure of the liquid saturating the pores and the mechanical properties of the porous solid. What happens at the nanometric scale, where liquid/matrix interfacial effects dominate? We have performed molecular simulations of a simple Lennard-Jones fluid confined between deformable nanoplatelets. The simulations provide the deformation of the nanopore as a function of the liquid pressure, in a way similar to what is done experimentally. The results show unexpected interface effects, which could be relevant to experimental data analysis.