Pore-scale modeling of competitive adsorption in porous media

被引:29
作者
Ryan, Emily M. [1 ,2 ]
Tartakovsky, Alexandre M. [2 ]
Amon, Cristina [1 ,3 ]
机构
[1] Carnegie Mellon Univ, Dept Mech Engn, Pittsburgh, PA 15213 USA
[2] Pacific NW Natl Lab, Computat Sci & Math Div, Richland, WA 99352 USA
[3] Univ Toronto, Fac Appl Sci & Engn, Toronto, ON M5S 1A4, Canada
基金
美国国家科学基金会;
关键词
Smoothed particle hydrodynamics; Reactive transport; Competitive adsorption; Porous medium; Computational modeling; PARTICLE HYDRODYNAMICS MODEL; ACTIVATED CARBON; REACTIVE TRANSPORT; TEMPORAL BEHAVIOR; SOLUTE CLOUD; KINETICS; FLOW; SIMULATIONS; DESORPTION; FRACTURES;
D O I
10.1016/j.jconhyd.2010.06.008
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
In this paper we present a smoothed particle hydrodynamics (SPH) pore-scale multicomponent reactive transport model with competitive adsorption. SPH is a Lagrangian, particle based modeling method which uses the particles as interpolation points to discretize and solve now and transport equations. The theory and details of the SPH pore-scale model are presented along with a novel method for handling surface reactions, the continuum surface reaction (CSR) model. The numerical accuracy of the CSR model is validated with analytical and finite difference solutions, and the effects of spatial and temporal resolution on the accuracy of the model are also discussed. The pore-scale model is used to study competitive adsorption for different Damkohler and Peclet numbers in a binary system where a plume of species B is introduced into a system which initially contains species A. The pore-scale model results are compared with a Darcy-scale model to investigate the accuracy of a Darcy-scale reactive transport model for a wide range of Damkohler and Peclet numbers. The comparison shows that the Darcy model over estimates the mass fraction of aqueous and adsorbed species B and underestimates the mass fractions of species A. The Darcy-scale model also predicts faster transport of species A and B through the system than the pore-scale model. The overestimation of the advective velocity and the extent of reactions by the Darcy-scale model are due to incomplete pore-scale mixing. As the degree of the solute mixing decreases with increasing Peclet and Damkohler numbers, so does the accuracy of the Darcy-scale model. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码:56 / 78
页数:23
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