title: Hybrid atomistic simulation of fluid uptake in a deformable solid.
abstract: Fluid imbibition via diffusion in a deformable solid results in solid stresses that may, in turn, alter subsequent fluid uptake. To examine this interplay between diffusional and elastic fields, we employed a hybrid Monte Carlo-molecular dynamics scheme to model the coupling of a fluid reservoir to a deformable solid, and then simulated the resulting fluid permeation into the solid. By monitoring the instantaneous structure factor and solid dimensions, we were able to determine the compositional strain associated with imbibition, and the diffusion coefficient in the Fickian regime was obtained from the time dependence of the fluid uptake. Finally, for large, mobile fluid atoms, a non-Fickian regime was highlighted and possible mechanisms for this behavior were identified.
authors.affiliation: Department of Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, USA.
authors.forename: Mahyar M
authors.initials: MM
authors.lastname: Moghadam
authors.affiliation: Department of Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, USA.
authors.forename: J M
authors.initials: JM
authors.lastname: Rickman