On the Pore-Scale Modeling and Simulation of Reactive Transport in 3d Geometries

Abstract

Pore-scale modeling and simulation of reactive flow in porous media has a range of diverse applications, and poses a number of research challenges. It is known that the morphology of a porous medium has significant influence on the local flow rate, which can have a substantial impact on the rate of chemical reactions. While there are a large number of papers and software tools dedicated to simulating either fluid flow in 3D computerized tomography (CT) images or reactive flow using pore-network models, little attention to date has been focused on the pore-scale simulation of sorptive transport in 3D CT images, which is the specific focus of this paper. Here we first present an algorithm for the simulation of such reactive flows directly on images, which is implemented in a sophisticated software package. We then use this software to present numerical results in two resolved geometries, illustrating the importance of pore-scale simulation and the flexibility of our software package.

Pore-scale modeling and simulation of flow, transport, and adsorptive or osmotic effects in membranes: the influence of membrane microstructure

“…Before presenting the numerical results for the two separate applications under consideration, we briefly summarize the numerical methods and algorithms employed here, and direct the reader to [14] and references within for a more detailed description of the space and time discretization.…”

“…To the authors knowledge there are no pore-scale simulation studies on osmotic effects in membranes. Furthermore, although numerical studies on surface reactions at the porescale do exist, these are limited to pore-network models [24,29] and, as far as we are aware, there are no software packages with the ability to solve surface reactions directly on images [14]. In contrast, our studies aim to examine the influence of the membrane morphology at the microscale directly on images obtained through techniques such as micro computerized tomography, or on virtually generated geometries when such images do not exist.…”

“…The fluid flow and transport of the species under consideration (solute or contaminants) at the pore-scale is then computed in a customized software tool. In this paper we use Pore-Chem, a Fraunhofer Institute for Industrial Mathematics (ITWM) in-house software package which is under development, and for which further details on the reactive flow may be found in [14]. Validation of the segmentation procedure may be performed by comparing the numerically evaluated membrane permeability and efficiency to the equivalent experimentally measured quantities.…”

Numerical Analysis of Liquid-Solid Adsorption Model

“…Various aspects of the adsorption process are analyzed and discussed [12,17]. Different adsorption models are reported, analyzed and applied to the experimental data with different adsorbents [7,8,10,13]. Some of the models are based on adsorption reaction models and the adsorption kinetics is represented as the rate of chemical reactions.…”

“…Other authors investigate the influence of the model parameters (mass transfer coefficient, surface diffusion or pore diffusivity) [9,11]. Less works are dedicated to the direct numerical simulation of reactive flow when the scientists should choose the appropriate solute transport model [7]. In general case, mathematical models can be classified as given in [13]: (i) adsorption reaction models; (ii) adsorption diffusion models; and (iii) pore volume and surface diffusion models.…”