Boundary conditions for surface reactions in lattice Boltzmann simulations

Gillissen, J. J. J.; Looije, N.

doi:10.1103/physreve.89.063307

Cited by 10 publications

(5 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…( 5) need to be transformed into expression in the LB model. Several LB boundary conditions have been developed for surface reaction [8,[44][45][46][47]. The one proposed by Kang et al [44] is adopted.…”

Section: Lb Boundary Conditions For Surface Reactionmentioning

confidence: 99%

Changes in porosity, permeability and surface area during rock dissolution: Effects of mineralogical heterogeneity

Min

Gao

Chen

et al. 2016

International Journal of Heat and Mass Transfer

View full text Add to dashboard Cite

Effects of heterogeneity of mineral distribution and reaction rate on the rock dissolution process are investigated using a pore-scale reactive transport model based on the lattice Boltzmann method.Coupled fluid flow, species transport, chemical reaction and solid structure alternation due to dissolution are simulated. Effects of mineral distributions and chemical heterogeneity on the dissolution behaviors and evolutions of hydrologic properties are studied under different reactive transport conditions. Simulation results show that the coupling between advection, diffusion and reaction as well as the mineralogical heterogeneity leads to complex reactive transport behaviors and complicated temporal evolutions of hydrologic properties including porosity, permeability and reactive surface. Diverse relationships between surface area and volume are predicted, which cannot be described by simple models such as the spherical-grain model. Porosity-permeability relationships also differ under different mineral distributions and reactive transport conditions.Simulation results indicate that it is extremely challenging to propose general relationships for hydrologic properties for dissolution of rocks with mineralogical heterogeneity, due to the complicated interactions between reactive transport and mineralogical heterogeneity.

show abstract

Section: Lb Boundary Conditions For Surface Reactionmentioning

confidence: 99%

Changes in porosity, permeability and surface area during rock dissolution: Effects of mineralogical heterogeneity

Min

Gao

Chen

et al. 2016

International Journal of Heat and Mass Transfer

View full text Add to dashboard Cite

show abstract

“…When two or more reactions occur simultaneously, Kang et al [2007] and Hiorth et al [2013] have shown an iterative method. However, Gillissen and Looije [2014] recently proposed an explicit method based on Taylor expansion to replace the iterative procedure and we use this method in our work.…”

Section: Chemical Reactionsmentioning

confidence: 99%

Modeling of electrokinetic reactive transport in micropore using a coupled lattice Boltzmann method

Zhang

Wang

2015

JGR Solid Earth

View full text Add to dashboard Cite

It is well known that a solid surface will be charged when it comes into contact with liquid, especially with electrolyte solutions. The surface charge influences ion distribution and transport and, therefore, affects the chemical reaction. Such an effect may become significant in micropores/nanopores when the electrical double layer thickness is comparable to the pore size, but this has never been well studied. This work investigates the coupled electrokinetic and reactive transport in micropores using mesoscopic modeling. We established a numerical framework by coupling multiple lattice Boltzmann models to combine all effects on ion transport from convection, diffusion and electrokinetics, and therefore, on heterogeneous reactions in micropore. After validations, the mechanism of surface charge effects on reactive transport is studied for an ion precipitation case and a solid dissolution case. The results show that two factors, transport and reaction, compete in such complicated processes based on their characteristic rates. When the transport rate, including diffusion and convection, is much lower than the reaction rate, i.e., the transport-dominated process, the surface charge significantly reduces the reaction. Otherwise for a reaction-dominated process, the surface charge effect may be negligible.

show abstract

“…In addition to the CDE coupled with the Navier-Stokes (NS) equation, boundary conditions are necessary for completing the mathematical description of a system involving heat and mass transfer. In particular, complicated boundary conditions are widely encountered in heat and mass transfer systems, such as the Neumann condition at the adiabatic boundary [34] and conjugate interfaces [35][36][37][38][39][40][41], the linear and nonlinear Robin conditions for surface reactions [42,43], adsorption kinetics [44], and radiative heat transfer process [45]. Therefore, boundary implementations in accordance with the macroscopic boundary constraints are crucially important for the accuracy and efficiency of the CDE LB simulations.…”

Section: Introductionmentioning

confidence: 99%

Consistent second-order boundary implementations for convection-diffusion lattice Boltzmann method

et al. 2018

View full text Add to dashboard Cite

In this study, an alternative second-order boundary scheme is proposed under the framework of the convection-diffusion lattice Boltzmann (LB) method for both straight and curved geometries. With the proposed scheme, boundary implementations are developed for the Dirichlet, Neumann and linear Robin conditions in a consistent way. The Chapman-Enskog analysis and the Hermite polynomial expansion technique are first applied to derive the explicit expression for the general distribution function with second-order accuracy. Then, the macroscopic variables involved in the expression for the distribution function is determined by the prescribed macroscopic constraints and the known distribution functions after streaming [see the paragraph after Eq. (29) for the discussions of the "streaming step" in LB method]. After that, the unknown distribution functions are obtained from the derived macroscopic information at the boundary nodes. For straight boundaries, boundary nodes are directly placed at the physical boundary surface, and the present scheme is applied directly. When extending the present scheme to curved geometries, a local curvilinear coordinate system and first-order Taylor expansion are introduced to relate the macroscopic variables at the boundary nodes to the physical constraints at the curved boundary surface. In essence, the unknown distribution functions at the boundary node are derived from the known distribution functions at the same node in accordance with the macroscopic boundary conditions at the surface. Therefore, the advantages of the present boundary implementations are (i) the locality, i.e., no information from neighboring fluid nodes is required; (ii) the consistency, i.e., the physical boundary constraints are directly applied when determining the macroscopic variables at the boundary nodes, thus the three kinds of conditions are realized in a consistent way. It should be noted that the present focus is on two-dimensional cases, and theoretical derivations as well as the numerical validations are performed in the framework of the two-dimensional five-velocity lattice model.

show abstract

Boundary conditions for surface reactions in lattice Boltzmann simulations

Cited by 10 publications

References 30 publications

Changes in porosity, permeability and surface area during rock dissolution: Effects of mineralogical heterogeneity

Changes in porosity, permeability and surface area during rock dissolution: Effects of mineralogical heterogeneity

Modeling of electrokinetic reactive transport in micropore using a coupled lattice Boltzmann method

Consistent second-order boundary implementations for convection-diffusion lattice Boltzmann method

Contact Info

Product

Resources

About