title: Hysteresis of liquid adsorption in porous media by coarse-grained Monte Carlo with direct experimental validation.
abstract: The effects of path-dependent wetting and drying manifest themselves in many types of physical systems, including nanomaterials, biological systems, and porous media such as soil. It is desirable to better understand how these hysteretic macroscopic properties result from a complex interplay between gasses, liquids, and solids at the pore scale. Coarse-Grained Monte Carlo (CGMC) is an appealing approach to model these phenomena in complex pore spaces, including ones determined experimentally. We present two-dimensional CGMC simulations of wetting and drying in two systems with pore spaces determined by sections from micro X-ray computed tomography: a system of randomly distributed spheres and a system of Ottawa sand. Results for the phase distribution, water uptake, and matric suction when corrected for extending to three dimensions show excellent agreement with experimental measurements on the same systems. This supports the hypothesis that CGMC can generate metastable configurations representative of experimental hysteresis and can also be used to predict hysteretic constitutive properties of particular experimental systems, given pore space images.
authors.affiliation: Department of Chemistry, Colorado School of Mines, Golden, Colorado 80401, USA.
authors.forename: Benjamin D
authors.initials: BD
authors.lastname: Zeidman
authors.affiliation: Department of Civil and Environmental Engineering, Colorado School of Mines, Golden, Colorado 80401, USA.
authors.forename: Ning
authors.initials: N
authors.lastname: Lu
authors.affiliation: Department of Chemistry, Colorado School of Mines, Golden, Colorado 80401, USA.
authors.forename: David T
authors.initials: DT
authors.lastname: Wu
mesh_terms: D000327:Adsorption; D008954:Models, Biological; D009010:Monte Carlo Method; D049329:Nanostructures / Q000737:chemistry*; D016062:Porosity; D015203:Reproducibility of Results; D014057:Tomography, X-Ray Computed; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water