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Title: Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments

Abstract

Four sets of micromodel nonreactive solute transport experiments were conducted with flow velocity, grain diameter, pore-aspect ratio, and flow focusing heterogeneity as the variables. The data sets were offered to pore-scale modeling groups to test their simulators. Each set consisted of two learning experiments, for which all results was made available, and a challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing, and considerably enhanced mixing due to flow focusing. Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice-Boltzmann (LB) approach, and one employed a computational fluid dynamics (CFD) technique. The learning experiments were used by the PN models to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used these experiments to appropriately discretize the grid representations. The continuum model use published non-linear relations between transverse dispersion coefficients and Peclet numbers to compute the requiredmore » dispersivity input values. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values and, resulting in less dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models needed up to several days on supercomputers to resolve the more complex problems.« less

Authors:
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Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1290391
Report Number(s):
PNNL-SA-100394
Journal ID: ISSN 1420-0597; 47657; KP1704020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computational Geosciences; Journal Volume: 20; Journal Issue: 4
Country of Publication:
United States
Language:
English
Subject:
pore-scale modeling; micromodels; benchmark; Environmental Molecular Sciences Laboratory

Citation Formats

Oostrom, Martinus, Mehmani, Yashar, Romero Gomez, Pedro DJ, Tang, Y., Liu, H., Yoon, Hongkyu, Kang, Qinjun, Joekar Niasar, Vahid, Balhoff, Matthew, Dewers, T., Tartakovsky, Guzel D., Leist, Emily AE, Hess, Nancy J., Perkins, William A., Rakowski, Cynthia L., Richmond, Marshall C., Serkowski, John A., Werth, Charles J., Valocchi, Albert J., Wietsma, Thomas W., and Zhang, Changyong. Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments. United States: N. p., 2016. Web. doi:10.1007/s10596-014-9424-0.
Oostrom, Martinus, Mehmani, Yashar, Romero Gomez, Pedro DJ, Tang, Y., Liu, H., Yoon, Hongkyu, Kang, Qinjun, Joekar Niasar, Vahid, Balhoff, Matthew, Dewers, T., Tartakovsky, Guzel D., Leist, Emily AE, Hess, Nancy J., Perkins, William A., Rakowski, Cynthia L., Richmond, Marshall C., Serkowski, John A., Werth, Charles J., Valocchi, Albert J., Wietsma, Thomas W., & Zhang, Changyong. Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments. United States. doi:10.1007/s10596-014-9424-0.
Oostrom, Martinus, Mehmani, Yashar, Romero Gomez, Pedro DJ, Tang, Y., Liu, H., Yoon, Hongkyu, Kang, Qinjun, Joekar Niasar, Vahid, Balhoff, Matthew, Dewers, T., Tartakovsky, Guzel D., Leist, Emily AE, Hess, Nancy J., Perkins, William A., Rakowski, Cynthia L., Richmond, Marshall C., Serkowski, John A., Werth, Charles J., Valocchi, Albert J., Wietsma, Thomas W., and Zhang, Changyong. 2016. "Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments". United States. doi:10.1007/s10596-014-9424-0.
@article{osti_1290391,
title = {Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments},
author = {Oostrom, Martinus and Mehmani, Yashar and Romero Gomez, Pedro DJ and Tang, Y. and Liu, H. and Yoon, Hongkyu and Kang, Qinjun and Joekar Niasar, Vahid and Balhoff, Matthew and Dewers, T. and Tartakovsky, Guzel D. and Leist, Emily AE and Hess, Nancy J. and Perkins, William A. and Rakowski, Cynthia L. and Richmond, Marshall C. and Serkowski, John A. and Werth, Charles J. and Valocchi, Albert J. and Wietsma, Thomas W. and Zhang, Changyong},
abstractNote = {Four sets of micromodel nonreactive solute transport experiments were conducted with flow velocity, grain diameter, pore-aspect ratio, and flow focusing heterogeneity as the variables. The data sets were offered to pore-scale modeling groups to test their simulators. Each set consisted of two learning experiments, for which all results was made available, and a challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing, and considerably enhanced mixing due to flow focusing. Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice-Boltzmann (LB) approach, and one employed a computational fluid dynamics (CFD) technique. The learning experiments were used by the PN models to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used these experiments to appropriately discretize the grid representations. The continuum model use published non-linear relations between transverse dispersion coefficients and Peclet numbers to compute the required dispersivity input values. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values and, resulting in less dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models needed up to several days on supercomputers to resolve the more complex problems.},
doi = {10.1007/s10596-014-9424-0},
journal = {Computational Geosciences},
number = 4,
volume = 20,
place = {United States},
year = 2016,
month = 8
}
  • Four sets of nonreactive solute transport experiments were conducted with micromodels. Three experiments with one variable, i.e., flow velocity, grain diameter, pore-aspect ratio, and flow-focusing heterogeneity were in each set. The data sets were offered to pore-scale modeling groups to test their numerical simulators. Each set consisted of two learning experiments, for which our results were made available, and one challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the transverse dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing,more » and considerably enhanced mixing due to flow focusing. Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice Boltzmann (LB) approach, and one used a computational fluid dynamics (CFD) technique. Furthermore, we used the learning experiments, by the PN models, to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used the learning experiments to appropriately discretize the spatial grid representations. For the continuum modeling, the required dispersivity input values were estimated based on published nonlinear relations between transverse dispersion coefficients and Peclet number. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values, resulting in reduced dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models, which account for the micromodel geometry and underlying flow and transport physics, needed up to several days on supercomputers to resolve the more complex problems.« less
  • The objectives of this work were to determine if a porescale model could accurately capture the physical and chemical processes that control transverse mixing and reaction in microfluidic pore structures (i.e., micromodels), and to directly evaluate the effects of porous media geometry on a transverse mixing-limited chemical reaction. We directly compare porescale numerical simulations using a lattice-Boltzmann finite volume model (LB-FVM) with micromodel experiments using identical pore structures and flow rates, and we examine the effects of grain size, grain orientation, and intraparticle porosity upon the extent of a fast bimolecular reaction. For both the micromodel experiments and LB-FVM simulations,more » two reactive substrates are introduced into a network of pores via two separate and parallel fluid streams. The substrates mix within the porous media transverse to flow and undergo instantaneous reaction. Results indicate that (i) the LB-FVM simulations accurately captured the physical and chemical process in the micromodel experiments, (ii) grain size alone is not sufficient to quantify mixing at the pore scale, (iii) interfacial contact area between reactive species plumes is a controlling factor for mixing and extent of chemical reaction, (iv) at steady state, mixing and chemical reaction can occur within aggregates due to interconnected intra-aggregate porosity, (v) grain orientation significantly affects mixing and extent of reaction, and (vi) flow focusing enhances transverse mixing by bringing stream lines which were initially distal into close proximity thereby enhancing transverse concentration gradients. This study suggests that subcontinuum effects can play an important role in the overall extent of mixing and reaction in groundwater, and hence may need to be considered when evaluating reactive transport.« less