05 Oct 2021
| 05 Oct 2021
Geochemical and reactive transport modelling in R with the RedModRphree package
GFZ German Research Centre for Geosciences, Telegrafenberg,
14473 Potsdam, Germany
Michael Kühn
GFZ German Research Centre for Geosciences, Telegrafenberg,
14473 Potsdam, Germany
University of Potsdam, Institute of Geosciences,
Karl-Liebknecht-Str. 24–25, 14476 Potsdam, Germany
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This paper presents a surrogate modelling approach applied to a geochemical system of uranium sorption on clay, relevant for the safety assessment of nuclear waste repositories. The surrogate uses knowledge about the underlying process to recursively partition the dataset into regions of reduced dimensionality. It achieves high accuracy with a competitive prediction throughput, and is a promising method to speedup computationally demanding coupled reactive transport models.
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Barite formation is an important factor for many use cases of the geological subsurface because it may change the rock.
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Marco De Lucia and Michael Kühn
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DecTree evaluates a hierarchical coupling method for reactive transport simulations in which pre-trained surrogate models are used to speed up the geochemical subprocess, and equation-based
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The present study, uses density-driven flow and transport models to evaluate mechanisms of saline water intrusion from deep aquifers into the freshwater column used for drinking water supply under different boundary conditions and for a specific site in the German Federal State of Brandenburg. Results show that mainly decreasing groundwater recharge leads to increased and earlier salinisation which highlights the need for waterworks to initiate effective countermeasures quickly and in time.
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The geothermal hot water reservoir below the small town of Waiwera in New Zealand has been known to the indigenous Maori for many centuries. Overproduction by European immigrants led to a water level decrease and consequently artesian flow from the wells and the seeps on the beach ceased. The Te Kaunihera o Tāmaki Makaurau Auckland Council established the Waiwera Thermal Groundwater Allocation and Management Plan to allow the geothermal system to recover.
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Theresa Hennig and Michael Kühn
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Maria Wetzel, Thomas Kempka, and Michael Kühn
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Marco De Lucia, Michael Kühn, Alexander Lindemann, Max Lübke, and Bettina Schnor
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POET is a parallel reactive transport simulator which implements a mechanism to store and reuse previous results of geochemical simulations through distributed hash tables. POET parallelizes chemistry using a master/worker design with noncontiguous grid partitions to maximize its efficiency and load balance on shared-memory machines and compute clusters.
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The geothermal reservoir at Waiwera has been subject to active exploitation for a long time. However, the continuous production of geothermal water, to supply hotels and spas, had a negative impact on the reservoir. The aim of this work was to link the influence of the abstraction rates to the measured water level data to derive reservoir properties. For the analysis, a modified deconvolution algorithm was implemented and shown to be applicable and in accordance to results of a pumping test.
Dirk Bosbach, Horst Geckeis, Frank Heberling, Olaf Kolditz, Michael Kühn, Katharina Müller, Thorsten Stumpf, and the iCROSS team
Saf. Nucl. Waste Disposal, 1, 85–87, https://doi.org/10.5194/sand-1-85-2021, https://doi.org/10.5194/sand-1-85-2021, 2021
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The present contribution provides an overview on the collaborative project iCROSS and reports selected results. The impact of considering complex coupled processes in repository subsystems for the assessment of the integrity of a given (generic) repository arrangement will be discussed. The interdisciplinary team combines experimental work in the lab, in the underground rock laboratory and environmental simulations in order to achieve process understanding across variable scales.
Theresa Hennig and Michael Kühn
Adv. Geosci., 56, 97–105, https://doi.org/10.5194/adgeo-56-97-2021, https://doi.org/10.5194/adgeo-56-97-2021, 2021
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Uranium migration in the Swiss Opalinus Clay is used as an example to quantify the influence of varying values of a stability constant in the underlying thermodynamic database within the law of mass action on the migration lengths. The difference of the stability constant of 1.33 log units lead to changed migration lengths of 5 m to 7 m. With a maximum diffusion distance of 22 m the influence of an uncertain stability constant is negligible for the host rock scale.
Morgan Tranter, Maria Wetzel, Marco De Lucia, and Michael Kühn
Adv. Geosci., 56, 57–65, https://doi.org/10.5194/adgeo-56-57-2021, https://doi.org/10.5194/adgeo-56-57-2021, 2021
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Barite formation is an important factor for many use cases of the geological subsurface because it may change the rock.
In this modelling study, the replacement reaction of celestite to barite is investigated.
The steps that were identified to play a role are celestite dissolution followed by two-step precipitation of barite: spontaneous formation of small crystals and their subsequent growth.
Explicitly including the processes improve the usability of the models for quantified prediction.
Viktor J. Bruckman, Gregor Giebel, Christopher Juhlin, Sonja Martens, Antonio P. Rinaldi, and Michael Kühn
Adv. Geosci., 56, 13–18, https://doi.org/10.5194/adgeo-56-13-2021, https://doi.org/10.5194/adgeo-56-13-2021, 2021
Marco De Lucia and Michael Kühn
Geosci. Model Dev., 14, 4713–4730, https://doi.org/10.5194/gmd-14-4713-2021, https://doi.org/10.5194/gmd-14-4713-2021, 2021
Short summary
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DecTree evaluates a hierarchical coupling method for reactive transport simulations in which pre-trained surrogate models are used to speed up the geochemical subprocess, and equation-based
full-physicssimulations are called only if the surrogate predictions are implausible. Furthermore, we devise and evaluate a decision tree surrogate approach designed to inject domain knowledge of the surrogate by defining engineered features based on law of mass action or stoichiometric reaction equations.
Melissa Präg, Ivy Becker, Christoph Hilgers, Thomas R. Walter, and Michael Kühn
Adv. Geosci., 54, 165–171, https://doi.org/10.5194/adgeo-54-165-2020, https://doi.org/10.5194/adgeo-54-165-2020, 2020
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Utilization of geothermal reservoirs as alternative energy source is becoming increasingly important worldwide. Here, we studied the surface expression of a warm water reservoir in Waiwera, New Zealand, that has been known for many centuries but remained little explored. Using thermal infrared cameras we were able to show renewed activity of the hot springs on the beachfront and identified faults and fractures as important fluid pathways, as well as individual fluid conducting lithologies.
Michael Kühn, Natalie C. Nakaten, and Thomas Kempka
Adv. Geosci., 54, 173–178, https://doi.org/10.5194/adgeo-54-173-2020, https://doi.org/10.5194/adgeo-54-173-2020, 2020
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Energy supply in Germany is subject to a profound change. The present paper addresses the German potential of storing excess energy from renewable power sources in the geological subsurface. Wind and solar electricity can be transformed into hydrogen, and with carbon dioxide subsequently into methane. The current potential for combined subsurface storage of methane and carbon dioxide allows to store far more than required to date and is estimated to provide the entire coverage in 2050.
Maria Wetzel, Thomas Kempka, and Michael Kühn
Adv. Geosci., 54, 33–39, https://doi.org/10.5194/adgeo-54-33-2020, https://doi.org/10.5194/adgeo-54-33-2020, 2020
Sonja Martens, Maren Brehme, Viktor J. Bruckman, Christopher Juhlin, Johannes Miocic, Antonio P. Rinaldi, and Michael Kühn
Adv. Geosci., 54, 1–5, https://doi.org/10.5194/adgeo-54-1-2020, https://doi.org/10.5194/adgeo-54-1-2020, 2020
Márk Somogyvári, Michael Kühn, and Sebastian Reich
Adv. Geosci., 49, 207–214, https://doi.org/10.5194/adgeo-49-207-2019, https://doi.org/10.5194/adgeo-49-207-2019, 2019
Sonja Martens, Christopher Juhlin, Viktor J. Bruckman, Gregor Giebel, Thomas Nagel, Antonio P. Rinaldi, and Michael Kühn
Adv. Geosci., 49, 31–35, https://doi.org/10.5194/adgeo-49-31-2019, https://doi.org/10.5194/adgeo-49-31-2019, 2019
Michael Kühn and Tim Schöne
Adv. Geosci., 45, 235–241, https://doi.org/10.5194/adgeo-45-235-2018, https://doi.org/10.5194/adgeo-45-235-2018, 2018
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The water level of the Waiwera geothermal reservoir increased in the hours and days after the Kaikoura earthquake on 14 November 2016. We determined in a continuous time series consisting of monthly means of water level data and pumping rates starting in 1986 if events above a certain strength alter groundwater dynamics at Waiwera. A clear correlation cannot be proven but none of the recorded earthquakes led to such a high energy density in Waiwera as the Kaikoura event did.
Sonja Martens, Christopher Juhlin, Viktor J. Bruckman, Kristen Mitchell, Luke Griffiths, and Michael Kühn
Adv. Geosci., 45, 163–166, https://doi.org/10.5194/adgeo-45-163-2018, https://doi.org/10.5194/adgeo-45-163-2018, 2018
Elena Tillner, Maria Langer, Thomas Kempka, and Michael Kühn
Hydrol. Earth Syst. Sci., 20, 1049–1067, https://doi.org/10.5194/hess-20-1049-2016, https://doi.org/10.5194/hess-20-1049-2016, 2016
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The degree of shallow aquifer salinisation triggered by fluid injection into deeper brine-bearing aquifers and brine upward migration through hydraulically conductive faults strongly depends on the regional depth of the freshwater-saltwater boundary, since displaced brines originate only from the upper fault damage zones in the study area. The highest local salinity increase in shallow aquifers occurs in case of closed model boundaries and low fault damage zone volumes.
M. De Lucia, T. Kempka, and M. Kühn
Geosci. Model Dev., 8, 279–294, https://doi.org/10.5194/gmd-8-279-2015, https://doi.org/10.5194/gmd-8-279-2015, 2015
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Short summary
RedModRphree is an R extension package to leverage the PHREEQC engine for geochemical models, providing convenience functions to efficiently setup computations and program algorithms involving geochemical models. Version 0.3.6 ships with a novel implementation of Pourbaix (potential/pH) diagram computation which considers the full speciation of the solution at each diagram point.
RedModRphree is an R extension package to leverage the PHREEQC engine for geochemical models,...
