Multiscale simulation of transport phenomena in porous media: from toy models to materials models
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Prospective Article
Multiscale simulation of transport phenomena in porous media: from toy models to materials models Ulf D. Schiller and Fang Wang, Department of Materials Science and Engineering, Clemson University, 161 Sirrine Hall, Clemson, SC 29634, USA Address all correspondence to Ulf D. Schiller at [email protected] (Received 8 September 2017; accepted 21 February 2018)
Abstract Multiscale modeling and simulation techniques are transforming the way we can address questions concerning design, characterization, and optimization of novel materials. This transformation is enabled by advanced computational models that incorporate realistic geometries of porous media and serve as tools to predict flow and transport phenomena. Recent developments in mesoscopic and pore-scale modeling include workflows that combine experimental information and direct modeling into an integrated multiscale approach. This review surveys the progress, challenges, and future directions in predictive modeling and simulation of multiphysics phenomena in porous media.
Introduction Porous media are materials that contain pores, i.e., void spaces that are embedded in the condensed phase of the material. Examples include rocks, clay, ceramics, membranes, and biologic tissue. Porous media continue to attract research interest stimulated by novel micro- and nanoscale engineering applications, e.g., in the biomedical[1] and energy sectors.[2] These applications often pose multiple physics problems. For example, the utilization of non-woven fibrous membranes as filters or detectors depends on morphology, wettability, and interactions of dissolved components. A central research problem is the determination of effective properties that describe the behavior of a porous medium on macroscopic scales, i.e., the properties that are relevant and observable in laboratory or field experiments. The challenge in describing the macroscopic dynamics effectively lies in the intricate structure of porous media. Three examples of different types of porous media are shown in Fig. 1. The pore sizes typically span a range of length scales, giving rise to complex morphology and topology that often exhibit significant heterogeneity and anisotropy. Consequently, the dynamics on the microscale are highly nontrivial and strongly influenced by the geometry of the pore space. Predicting macroscopic transport properties thus requires both an accurate representation of the geometry and sufficiently sophisticated models of the physical interactions. Considerable efforts have been spent on developing advanced imaging methods that can capture the structure of the pore space. Experimental techniques such as x-ray computed tomography and scanning electron microscopy (SEM) are now capable of providing three-dimensional (3D) images that resolve pores on the scale of microns and smaller.[6,7]
Such images provide information on the local properties of pore space at very high level of detail.[8] This information can be used to construct computational models that can predict the flow and
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