Deformation Dynamics of Nanopores upon Water Imbibition: Molecular Dynamics simulations

This dataset contains configuration files and results of Molecular Dynamics simulations investigating the imbibition dynamics of water into MCM-41 nanopores and the resulting deformation dynamics of the MCM-41 pore matrix. During the spontaneous imbibition process of liquids into the nanopores, the pore matrix solid deforms due to a superposition of the Laplace pressure effect and the surface stress release (Bangham effect). The two effects responsible for the deformation are proportional to the imbibition dynamics, which can be described by the Lucas-Washburn equation. For more details see https://doi.org/10.1073/pnas.2318386121.