Couplings between swelling and shear in saturated slit nanopores: A molecular simulation study
Résumé
In this article, the coupling between swelling and shear in liquid saturated slit nanopores is studied using molecular dynamics simulations on Lennard-Jones systems. First, the consistency of the simulations using thermodynamics and direct routes is validated when dealing separately with swelling and shear. Then, the coupling between swelling and shear is explored by displacing the solid walls in one direction while letting them move freely on the other. Results indicate that shear can induce swelling and vice versa because of the confined fluid phase structure. This phenomenon, which is neglected in poromechanics modeling, may be non-negligible in highly structured microporous systems, such as clays. It implies that the response to a variation in the external load can be a combination of volumetric and shear deformations, because of the fluid. Finally, we explore the behavior induced by solid walls moving at a constant velocity. Interestingly, when the wall velocity exceeds the swelling velocity, the instantaneous states of the system are no longer at equilibrium and the averaged pore width slightly increases with increasing shear rate.
Mots clés
Engineering controlled terms: Molecular dynamics
Nanopores
Phase structure
Shear deformation
Swelling
Thermodynamics Confined fluids
Constant velocities
External loads
Lennard-Jones systems
Microporous systems
Molecular dynamics simulations
Molecular simulations
Poro-mechanics Engineering main heading: Shear flow