A sequential partly iterative approach for multicomponent reactive transport with CORE2D |
| |
Authors: | Javier Samper Tianfu Xu Changbing Yang |
| |
Institution: | 1. University of La Coru?a, La Coru?a, 15071, Spain 2. Lawrence Berkeley National Laboratory, Berkeley, CA, USA
|
| |
Abstract: | CORE2D V4 is a finite element code for modeling partly or fully saturated water flow, heat transport, and multicomponent reactive
solute transport under both local chemical equilibrium and kinetic conditions. It can handle coupled microbial processes and
geochemical reactions such as acid–base, aqueous complexation, redox, mineral dissolution/precipitation, gas dissolution/exsolution,
ion exchange, sorption via linear and nonlinear isotherms, and sorption via surface complexation. Hydraulic parameters may
change due to mineral precipitation/dissolution reactions. Coupled transport and chemical equations are solved by using sequential
iterative approaches. A sequential partly iterative approach (SPIA) is presented which improves the accuracy of the traditional
sequential non-iterative approach (SNIA) and is more efficient than the general sequential iterative approach (SIA). While
SNIA leads to a substantial saving of computing time, it introduces numerical errors which are especially large for cation
exchange reactions. SPIA improves the efficiency of SIA because the iteration between transport and chemical equations is
only performed in nodes with a large mass transfer between solid and liquid phases. The efficiency and accuracy of SPIA are
compared to those of SIA and SNIA using synthetic examples and a case study of reactive transport through the Llobregat Delta
aquitard in Spain. SPIA is found to be as accurate as SIA while requiring significantly less CPU time. In addition, SPIA is
much more accurate than SNIA with only a minor increase in computing time. A further enhancement of the efficiency of SPIA
is achieved by improving the efficiency of the Newton–Raphson method used for solving chemical equations. Such an improvement
is obtained by working with increments of log concentrations and ignoring the terms of the Jacobian matrix containing derivatives
of activity coefficients. A proof is given for the symmetry and non-singularity of the Jacobian matrix. Numerical analyses
performed with synthetic examples confirm that these modifications improve the efficiency and convergence of the iterative
algorithm.
Changbing Yang is now at The University of Texas at Austin, USA. |
| |
Keywords: | Numerical model Reactive transport Sequential iteration CORE |
本文献已被 SpringerLink 等数据库收录! |
|