TY - JOUR

T1 - Numerically accelerated pore-scale equilibrium dissolution

AU - Perko, Janez

AU - Jacques, Diederik

N1 - Score=10

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Simulation of dissolution processes with a pore-scale reactive transport model increases insight in coupled chemical-physical-transport processes. However, modelling of dissolution process often requires a large number of time steps especially when the buffering capacity of solid phases is high. In this work we analyze the interplay between solid buffering on one hand and transport on the other. Based on this analysis we propose an approach to reduce the number of required time steps for simulating equilibrium dissolution processes. The underlying idea is that the number of time step iterations can be reduced if the buffering is sufficient to bring the system to a steady state, i.e. that the concentration field around solid is time-invariant. If this condition is satisfied, then it is possible to reduce the physical (and thus also computational) time by adjusting the chemical system appropriately. First we derived a dimensionless value - called buffering number - to determine under which conditions reduction in time can be made. Several examples illustrate that below a certain buffering number, the physical time can be reduced without significant effect on result (e.g. dissolution front) as long as the solid volume fraction is sufficient. This means that for a given solid-liquid system, the calculation time can be reduced either by the reduction of mass in solid or by the increase of equilibrium concentration (solubility). We also show that the calculation time for calcium leaching in cementitious systems can be reduced by 50 times with a negligible error.

AB - Simulation of dissolution processes with a pore-scale reactive transport model increases insight in coupled chemical-physical-transport processes. However, modelling of dissolution process often requires a large number of time steps especially when the buffering capacity of solid phases is high. In this work we analyze the interplay between solid buffering on one hand and transport on the other. Based on this analysis we propose an approach to reduce the number of required time steps for simulating equilibrium dissolution processes. The underlying idea is that the number of time step iterations can be reduced if the buffering is sufficient to bring the system to a steady state, i.e. that the concentration field around solid is time-invariant. If this condition is satisfied, then it is possible to reduce the physical (and thus also computational) time by adjusting the chemical system appropriately. First we derived a dimensionless value - called buffering number - to determine under which conditions reduction in time can be made. Several examples illustrate that below a certain buffering number, the physical time can be reduced without significant effect on result (e.g. dissolution front) as long as the solid volume fraction is sufficient. This means that for a given solid-liquid system, the calculation time can be reduced either by the reduction of mass in solid or by the increase of equilibrium concentration (solubility). We also show that the calculation time for calcium leaching in cementitious systems can be reduced by 50 times with a negligible error.

KW - Dissolution

KW - Equilibrium chemistry

KW - Acceleration

KW - Pore-scale modelling

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/32384271

U2 - 10.1016/j.jconhyd.2018.12.006

DO - 10.1016/j.jconhyd.2018.12.006

M3 - Article

VL - 220

SP - 119

EP - 127

JO - Journal of Contaminant Hydrology

JF - Journal of Contaminant Hydrology

SN - 0169-7722

ER -