Methods

Chapter
Part of the SpringerBriefs in Earth System Sciences book series (BRIEFSEARTHSYST)

Abstract

To simulate numerical reactive transport problems, OpenGeoSys(OGS), a scientific open-source software, is coupled to the IPhreeqc module of the geochemical solver PHREEQC(PQC). This new coupling scheme (hereinafter referred to as “OGS#IPhreeqc”) is capable of simulating various chemical reactions alongside different processes such as water flow and solute mass transport.

References

  1. O. Kolditz, S. Bauer, L. Bilke, N. Böttcher, J.O. Delfs, T. Fischer, U.J. Görke, T. Kalbacher, G. Kosakowski, C.I. McDermott, C.H. Park, F. Radu, K. Rink, H. Shao, H.B. Shao, F. Sun, Y.Y. Sun, A.K. Singh, J. Taron, M. Walther, W. Wang, N. Watanabe, Y. Wu, M. Xie, W. Xu, B. Zehner, OpenGeoSys: an open-source initiative for numerical simulation of thermo-hydro-mechanical/chemical (thm/c) processes in porous media. Environ. Earth Sci. 67, 589–599 (2012), http://doi.org/10.1007/s12665-012-1546-x
  2. W. Wang, T. Schnicke, Parallel finite element method and time stepping control for non-isothermal poro-elastic problems. Comput. Mater. Contin. 21(3), 217 (2011), https://doi.org/10.3970/cmc.2011.021.217, http://www.techscience.com
  3. C.H. Park, C. Beyer, S. Bauer, O. Kolditz, A study of preferential flow in heterogeneous media using random walk particle tracking. Geosci. J. 12(3), 285–297 (2008), http://doi.org/10.1007/s12303-008-0029-2
  4. W. Wang, G. Kosakowski, O. Kolditz, A parallel finite element scheme for thermo-hydro-mechanical (thm) coupled problems in porous media. Comput. Geosci 35(8), 1631–1641 (2009). ISSN 0098-3004, http://doi.org/10.1016/j.cageo.2008.07.007
  5. F. Sun, H. Shao, T. Kalbacher, W. Wang, Z. Yang, Z. Huang, O. Kolditz, Groundwater drawdown at nankou site of beijing plain: model development and calibration. Environ. Earth Sci. 64(5), 1323–1333 (2011). ISSN 1866-6299, https://doi.org/10.1007/s12665-011-0957-4
  6. E. Jang, W. He, H. Savoy, P. Dietrich, O. Kolditz, Y. Rubin, C. Schüth, T. Kalbacher, Identifying the influential aquifer heterogeneity factor on nitrate reduction processes by numerical simulation. Adv. Water Resour. 99, 38–52 (2017), https://doi.org/10.1016/j.advwatres.2016.11.007
  7. E. Ballarini, C. Beyer, R.D. Bauer, C. Griebler, S. Bauer, Model based evaluation of a contaminant plume development under aerobic and anaerobic conditions in 2d bench-scale tank experi. Biodegrad 25(3), 351–371 (2014). ISSN 1572-9729, https://doi.org/10.1007/s10532-013-9665-y
  8. M. Xie, S. Bauer, O. Kolditz, T. Nowak, H. Shao, Numerical simulation of reactive processes in an experiment with partially saturated bentonite. J. Contam Hydrol 83(1—-2), 122–147 (2006). ISSN 0169-7722, https://doi.org/10.1016/j.jconhyd.2005.11.003, http://www.sciencedirect.com/science/article/pii/S0169772205002093
  9. W. He, C. Beyer, J.H. Fleckenstein, E. Jang, O. Kolditz, N. Dmitri, T. Kalbacher, A parallelization scheme to simulate reactive transport in the subsurface environment with ogs#iphreeqc 5.5.7-3.1.2. Geosci. Model Dev. 8(10), 3333–3348 (2015), https://doi.org/10.5194/gmd-8-3333-2015
  10. G. Kosakowski, N. Watanabe, Opengeosys-gem: A numerical tool for calculating geochemical and porosity changes in saturated and partially saturated media. Phys. Chem. Earth, Parts A/B/C 70—-71, 138–149 (2014). ISSN 1474-7065. Mechanisms and Modelling of Waste-Cement and Cement-Host Rock Interactions, http://dx.doi.org/10.1016/j.pce.2013.11.008
  11. F. Centler, H. Shao, C. De Biase, C. H. Park, P. Régnier, O. Kolditz, M. Thullner. Geosysbrns—a flexible multidimensional reactive transport model for simulating biogeochemical subsurface processes. Comput. Geosci. 36(3), 397 – 405 (2010). ISSN 0098-3004, http://dx.doi.org/10.1016/j.cageo.2009.06.009
  12. C. Beyer, D. Li, M. De Lucia, M. Kühn, S. Bauer, Modelling co2-induced fluid-rock interactions in the altensalzwedel gas reservoir. part ii: coupled reactive transport simulation. Environ. Earth Sci. 67(2), 573–588 (2012), https://doi.org/10.1007/s12665-012-1684-1
  13. D. Li, S. Bauer, K. Benisch, B. Graupner, and C. Beyer. Opengeosys-chemapp: a coupled simulator for reactive transport in multiphase systems and application to co2 storage formation in northern germany. Acta Geotech. 9(1), 67–79 (2014). ISSN 1861-1133, http://doi.org/10.1007/s11440-013-0234-7
  14. D.L. Parkhurst, C.A.J. Appelo. User’s guide to phreeqc (version 2) : a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. Technical report, U.S. DEPARTMENT OF THE INTERIOR U.S. GEOLOGICAL SURVEY (1999), http://pubs.er.usgs.gov/publication/wri994259
  15. M. De Lucia, M. Kühn, Coupling r and phreeqc: Efficient programming of geochemical models. Energy Procedia 40, 464–471 (2013). ISSN 1876-6102, http://doi.org/10.1016/j.egypro.2013.08.053
  16. S.R. Charlton, D.L. Parkhurst, Modules based on the geochemical model phreeqc for use in scripting and programming languages. Comput. Geosci. 37(10), 1653–1663 (2011). ISSN 0098-3004, https://doi.org/10.1016/j.cageo.2011.02.005
  17. D.L. Parkhurst, C.A.J. Appelo. Description of input and examples for PHREEQC version 3—A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations: U.S. Geological Survey Techniques and Methods (2013), https://pubs.usgs.gov/tm/06/a43/
  18. L. Wissmeier, D.A. Barry, Simulation tool for variably saturated flow with comprehensive geochemical reactions in two- and three-dimensional domains. Environ. Model. Softw. 26(2), 210–218 (2011). ISSN 1364-8152, https://doi.org/10.1016/j.envsoft.2010.07.005, https://www.sciencedirect.com/science/article/pii/S1364815210002094
  19. A.K.N. Korrani, K. Sepehrnoori, M. Delshad, Coupling iphreeqc with utchem to model reactive flow and transport. Comput. Geosci 82, 152–169 (2015).ISSN 0098-3004, http://dx.doi.org/10.1016/j.cageo.2015.06.004, https://www.sciencedirect.com/science/article/pii/S0098300415001351
  20. M. Muniruzzaman, M. Rolle, Modeling multicomponent ionic transport in groundwater with iphreeqc coupling: Electrostatic interactions and geochemical reactions in homogeneous and heterogeneous domains. Adv. Water Res. 98, 1–15 (2016). ISSN 0309-1708, https://doi.org/10.1016/j.advwatres.2016.10.013

Copyright information

© The Author(s) 2018

Authors and Affiliations

  1. 1.Department of Environmental InformaticsHelmholtz Centre for Environmental Research UFZLeipzigGermany
  2. 2.Dr. Knoell Consult GmbHMannheimGermany

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