Pore-scale study of diffusion–reaction processes involving dissolution and precipitation using the lattice Boltzmann method

Abstract A pore-scale model combining the lattice Boltzmann method (LBM) and a fluid–solid interface tracking method is employed to simulate the diffusion–reaction processes involving dissolution and precipitation. Coupled sub-processes including mass transport, chemical reactions, and solid structure evolution are considered. Effects of the precipitation of the secondary solid phase on the dissolution of the primary solid phase are investigated under different dissolution–precipitation reaction kinetics, molar volumes of the primary and secondary solid phases, powder size, surface roughness, and nucleation and crystal growth mechanisms. Different morphologies of the precipitates are predicted by the pore-scale simulations. It is found that the precipitation has opposite effects on the underlying dissolution processes. The favorable effect is that the precipitation reaction consumes the product of the dissolution reaction, thus facilitating the dissolution; while the adverse effect is that the generated precipitates cover the surface of the primary solid phase, thus separating the reactive surface from the reactive components. Based on the extent to which the precipitates affect the dissolution, four types of coupled dissolution–precipitation processes are identified and discussed.

[1]  W. Tao,et al.  Pore-scale modeling of multiphase reactive transport with phase transitions and dissolution-precipitation processes in closed systems. , 2013, Physical review. E, Statistical, nonlinear, and soft matter physics.

[2]  T. Murakami,et al.  Formation of secondary minerals and its effect on anorthite dissolution , 1998 .

[3]  Bastien Chopard,et al.  Pore-scale mass and reactant transport in multiphase porous media flows , 2011, Journal of Fluid Mechanics.

[4]  Li Chen,et al.  Coupling between finite volume method and lattice Boltzmann method and its application to fluid flow and mass transport in proton exchange membrane fuel cell , 2012 .

[5]  Dongxiao Zhang,et al.  Lattice Boltzmann simulation of snow crystal growth in clouds , 2009 .

[6]  M. Mazzotti,et al.  Precipitation in the Mg-carbonate system—effects of temperature and CO2 pressure , 2008 .

[7]  Michel Quintard,et al.  Properties of a diffuse interface model based on a porous medium theory for solid–liquid dissolution problems , 2012, Computational Geosciences.

[8]  A. Putnis,et al.  Mechanism and kinetics of pseudomorphic mineral replacement reactions: A case study of the replacement of pentlandite by violarite , 2009 .

[9]  Timothy D. Scheibe,et al.  Mixing‐induced precipitation: Experimental study and multiscale numerical analysis , 2008 .

[10]  W. Tao,et al.  Mesoscopic study of the effects of gel concentration and materials on the formation of precipitation patterns. , 2012, Langmuir : the ACS journal of surfaces and colloids.

[11]  L. Doraiswamy,et al.  Microphase-assisted “autocatalysis” in a solid–liquid reaction with a precipitating product—II. Experimental , 1998 .

[12]  Paul Meakin,et al.  Level set simulation of coupled advection‐diffusion and pore structure evolution due to mineral precipitation in porous media , 2008 .

[13]  Qinjun Kang,et al.  An improved lattice Boltzmann model for multicomponent reactive transport in porous media at the pore scale , 2007 .

[14]  Qinjun Kang,et al.  Lattice Boltzmann model for crystal growth from supersaturated solution , 2004 .

[15]  Albert J. Valocchi,et al.  Pore‐scale simulation of mixing‐induced calcium carbonate precipitation and dissolution in a microfluidic pore network , 2012 .

[16]  M. Hodson,et al.  Weathering microenvironments on feldspar surfaces: implications for understanding fluid-mineral reactions in soils , 2008, Mineralogical Magazine.

[17]  Qinjun Kang,et al.  Lattice Boltzmann simulation of chemical dissolution in porous media. , 2002, Physical review. E, Statistical, nonlinear, and soft matter physics.

[18]  J. Thovert,et al.  Dissolution of porous media , 1995 .

[19]  Li Chen,et al.  Pore-scale flow and mass transport in gas diffusion layer of proton exchange membrane fuel cell with interdigitated flow fields , 2012 .

[20]  Cristian Picioreanu,et al.  The effect of biofilm permeability on bio‐clogging of porous media , 2012, Biotechnology and bioengineering.

[21]  Lynn F. Gladden,et al.  Simulation of packed bed reactors using lattice Boltzmann methods , 2005 .

[22]  S. Gíslason,et al.  CO2 sequestration in basaltic rock at the Hellisheidi site in SW Iceland: stratigraphy and chemical composition of the rocks at the injection site , 2008, Mineralogical Magazine.

[23]  Hari S. Viswanathan,et al.  Pore Scale Modeling of Reactive Transport Involved in Geologic CO2 Sequestration , 2010 .

[24]  M. Zrínyi,et al.  Computer simulation of regular Liesegang structures , 1995 .

[25]  Long-Qing Chen.  Phase-Field Models for Microstructure Evolution , 2002 .

[26]  Qinjun Kang,et al.  Lattice Boltzmann pore-scale model for multicomponent reactive transport in porous media , 2006 .

[27]  K. Squires,et al.  Carbon sequestration via aqueous olivine mineral carbonation: role of passivating layer formation. , 2006, Environmental science & technology.

[28]  S. Gíslason,et al.  Do carbonate precipitates affect dissolution kinetics? 1: Basaltic glass , 2011 .

[29]  Miss A.O. Penney.  (b) , 1974, The New Yale Book of Quotations.

[30]  Andrea Parmigiani,et al.  A new pore-scale model for linear and non-linear heterogeneous dissolution and precipitation , 2014 .

[31]  M. Prieto,et al.  Uptake of dissolved Cd by biogenic and abiogenic aragonite: a comparison with sorption onto calcite , 2003 .

[32]  Li Chen,et al.  Multi-scale modeling of proton exchange membrane fuel cell by coupling finite volume method and lattice Boltzmann method , 2013 .

[33]  E. Oelkers,et al.  How do mineral coatings affect dissolution rates? An experimental study of coupled CaCO3 dissolution—CdCO3 precipitation , 2005 .

[34]  Jérôme Corvisier,et al.  Carbonation of Ca-bearing silicates, the case of wollastonite: Experimental investigations and kinetic modeling , 2009 .

[35]  C. Pantano,et al.  The influence of natural mineral coatings on feldspar weathering , 1998, Nature.

[36]  Dierk Raabe,et al.  Lattice Boltzmann modeling of dendritic growth in a forced melt convection , 2009 .

[37]  Peng Lu,et al.  Coupled alkali feldspar dissolution and secondary mineral precipitation in batch systems: 4. Numerical modeling of kinetic reaction paths. , 2010 .

[38]  M. Celia,et al.  Upscaling geochemical reaction rates using pore-scale network modeling , 2006 .

[39]  Qinjun Kang,et al.  Simulation of dissolution and precipitation in porous media , 2003 .

[40]  Liangbao Yang,et al.  Formation of calcium oxalate concentric precipitate rings in two-dimensional agar gel systems containing Ca2+–RE3+ (RE = Er, Gd and La)–C2O42− , 2009 .

[41]  Timothy D. Scheibe,et al.  Simulations of reactive transport and precipitation with smoothed particle hydrodynamics , 2007, J. Comput. Phys..

[42]  Li Chen,et al.  Coupled numerical approach combining finite volume and lattice Boltzmann methods for multi-scale multi-physicochemical processes , 2013, J. Comput. Phys..

[43]  Li Chen,et al.  Pore-scale simulation of coupled multiple physicochemical thermal processes in micro reactor for hydrogen production using lattice Boltzmann method , 2012 .