TY - JOUR A1 - De Lucia, Marco A1 - Kühn, Michael T1 - DecTree v1.0-chemistry speedup in reactive transport simulations BT - purely data-driven and physics-based surrogates JF - Geoscientific model development : an interactive open access journal of the European Geosciences Union N2 - The computational costs associated with coupled reactive transport simulations are mostly due to the chemical subsystem: replacing it with a pre-trained statistical surrogate is a promising strategy to achieve decisive speedups at the price of small accuracy losses and thus to extend the scale of problems which can be handled. We introduce a hierarchical coupling scheme in which "full-physics" equation-based geochemical simulations are partially replaced by surrogates. Errors in mass balance resulting from multivariate surrogate predictions effectively assess the accuracy of multivariate regressions at runtime: inaccurate surrogate predictions are rejected and the more expensive equation-based simulations are run instead. Gradient boosting regressors such as XGBoost, not requiring data standardization and being able to handle Tweedie distributions, proved to be a suitable emulator. Finally, we devise a surrogate approach based on geochemical knowledge, which overcomes the issue of robustness when encountering previously unseen data and which can serve as a basis for further development of hybrid physics-AI modelling. Y1 - 2021 U6 - https://doi.org/10.5194/gmd-14-4713-2021 SN - 1991-959X SN - 1991-9603 VL - 14 IS - 7 SP - 4713 EP - 4730 PB - Copernicus CY - Göttingen ER - TY - JOUR A1 - De Lucia, Marco A1 - Kühn, Michael A1 - Lindemann, Alexander A1 - Lübke, Max A1 - Schnor, Bettina T1 - POET (v0.1): speedup of many-core parallel reactive transport simulations with fast DHT lookups JF - Geoscientific model development : an interactive open access journal of the European Geosciences Union N2 - Coupled reactive transport simulations are extremely demanding in terms of required computational power, which hampers their application and leads to coarsened and oversimplified domains. The chemical sub-process represents the major bottleneck: its acceleration is an urgent challenge which gathers increasing interdisciplinary interest along with pressing requirements for subsurface utilization such as spent nuclear fuel storage, geothermal energy and CO2 storage. In this context we developed POET (POtsdam rEactive Transport), a research parallel reactive transport simulator integrating algorithmic improvements which decisively speed up coupled simulations. In particular, POET is designed with a master/worker architecture, which ensures computational efficiency in both multicore and cluster compute environments. POET does not rely on contiguous grid partitions for the parallelization of chemistry but forms work packages composed of grid cells distant from each other. Such scattering prevents particularly expensive geochemical simulations, usually concentrated in the vicinity of a reactive front, from generating load imbalance between the available CPUs (central processing units), as is often the case with classical partitions. Furthermore, POET leverages an original implementation of the distributed hash table (DHT) mechanism to cache the results of geochemical simulations for further reuse in subsequent time steps during the coupled simulation. The caching is hence particularly advantageous for initially chemically homogeneous simulations and for smooth reaction fronts. We tune the rounding employed in the DHT on a 2D benchmark to validate the caching approach, and we evaluate the performance gain of POET's master/worker architecture and the DHT speedup on a 3D benchmark comprising around 650 000 grid elements. The runtime for 200 coupling iterations, corresponding to 960 simulation days, reduced from about 24 h on 11 workers to 29 min on 719 workers. Activating the DHT reduces the runtime further to 2 h and 8 min respectively. Only with these kinds of reduced hardware requirements and computational costs is it possible to realistically perform the longterm complex reactive transport simulations, as well as perform the uncertainty analyses required by pressing societal challenges connected with subsurface utilization. Y1 - 2021 U6 - https://doi.org/10.5194/gmd-14-7391-2021 SN - 1991-959X SN - 1991-9603 VL - 14 IS - 12 SP - 7391 EP - 7409 PB - Copernicus CY - Göttingen ER - TY - JOUR A1 - Hennig, Theresa A1 - Kühn, Michael T1 - Surrogate model for multi-component diffusion of Uranium through Opalinus Clay on the host rock scale JF - Applied Sciences : open access journal N2 - Multi-component (MC) diffusion simulations enable a process based and more precise approach to calculate transport and sorption compared to the commonly used single-component (SC) models following Fick's law. The MC approach takes into account the interaction of chemical species in the porewater with the diffuse double layer (DDL) adhering clay mineral surfaces. We studied the shaly, sandy and carbonate-rich facies of the Opalinus Clay. High clay contents dominate diffusion and sorption of uranium. The MC simulations show shorter diffusion lengths than the SC models due to anion exclusion from the DDL. This hampers diffusion of the predominant species CaUO2(CO3)32-. On the one side, species concentrations and ionic strengths of the porewater and on the other side surface charge of the clay minerals control the composition and behaviour of the DDL. For some instances, it amplifies the diffusion of uranium. We developed a workflow to transfer computationally intensive MC simulations to SC models via calibrated effective diffusion and distribution coefficients. Simulations for one million years depict maximum uranium diffusion lengths between 10 m and 35 m. With respect to the minimum requirement of a thickness of 100 m, the Opalinus Clay seems to be a suitable host rock for nuclear waste repositories. KW - facies KW - uranium speciation KW - sorption KW - reactive transport KW - heterogeneity KW - PHREEQC KW - Mont Terri KW - repository far-field Y1 - 2021 U6 - https://doi.org/10.3390/app11020786 SN - 2076-3417 VL - 11 IS - 2 PB - MDPI CY - Basel ER - TY - JOUR A1 - Hennig, Theresa A1 - Kühn, Michael T1 - Potential uranium migration within the geochemical gradient of the opalinus clay system at the Mont Terri JF - Minerals N2 - Transport properties of potential host rocks for nuclear waste disposal are typically determined in laboratory or in-situ experiments under geochemically controlled and constant conditions. Such a homogeneous assumption is no longer applicable on the host rock scale as can be seen from the pore water profiles of the potential host rock Opalinus Clay at Mont Terri (Switzerland). The embedding aquifers are the hydro-geological boundaries, that established gradients in the 210 m thick low permeable section through diffusive exchange over millions of years. Present-day pore water profiles were confirmed by a data-driven as well as by a conceptual scenario. Based on the modelled profiles, the influence of the geochemical gradient on uranium migration was quantified by comparing the distances after one million years with results of common homogeneous models. Considering the heterogeneous system, uranium migrated up to 24 m farther through the formation depending on the source term position within the gradient and on the partial pressure of carbon dioxide pCO2 of the system. Migration lengths were almost equal for single- and multicomponent diffusion. Differences can predominantly be attributed to changes in the sorption capacity, whereby pCO2 governs how strong uranium migration is affected by the geochemical gradient. Thus, the governing parameters for uranium migration in the Opalinus Clay can be ordered in descending priority: pCO2, geochemical gradients, mineralogical heterogeneity.

KW - PHREEQC KW - reactive transport KW - sorption KW - diffusion KW - repository far-field KW - hydro-geological system Y1 - 2021 U6 - https://doi.org/10.3390/min11101087 SN - 2075-163X VL - 11 IS - 10 PB - MDPI CY - Basel ER - TY - JOUR A1 - Hennig, Theresa A1 - Stockmann, Madlen A1 - Kühn, Michael T1 - Simulation of diffusive uranium transport and sorption processes in the Opalinus Clay JF - Applied geochemistry : journal of the International Association of Geochemistry and Cosmochemistry N2 - Diffusive transport and sorption processes of uranium in the Swiss Opalinus Clay were investigated as a function of partial pressure of carbon dioxide pCO(2), varying mineralogy in the facies and associated changes in porewater composition. Simulations were conducted in one-dimensional diffusion models on the 100 m-scale for a time of one million years using a bottom-up approach based on mechanistic surface complexation models as well as cation exchange to quantify sorption. Speciation calculations have shown, uranium is mainly present as U(VI) and must therefore be considered as mobile for in-situ conditions. Uranium migrated up to 26 m in both, the sandy and the carbonate-rich facies, whereas in the shaly facies 16 m was the maximum. The main species was the anionic complex CaUO2(CO3)(3)(2-) . Hence, anion exclusion was taken into account and further reduced the migration distances by 30 %. The concentrations of calcium and carbonates reflected by the set pCO(2) determine speciation and activity of uranium and consequently the sorption behaviour. Our simulation results allow for the first time to prioritize on the far-field scale the governing parameters for diffusion and sorption of uranium and hence outline the sensitivity of the system. Sorption processes are controlled in descending priority by the carbonate and calcium concentrations, pH, pe and the clay mineral content. Therefore, the variation in porewater composition resulting from the heterogeneity of the facies in the Opalinus Clay formation needs to be considered in the assessment of uranium migration in the far field of a potential repository. KW - reactive transport KW - facies KW - heterogeneity KW - carbonate KW - PHREEQC KW - Mont Terri KW - speciation Y1 - 2020 U6 - https://doi.org/10.1016/j.apgeochem.2020.104777 SN - 0883-2927 SN - 1872-9134 VL - 123 PB - Elsevier CY - Oxford ER - TY - BOOK A1 - Kühn, Michael T1 - Beiträge der Georessource Untergrund zur Energiewende : Antrittsvorlesung 2013-06-12 N2 - Die Ziele der Energiewende sind ehrgeizig. Der Vortrag zeigt, welche Nutzungsoptionen der Untergrund bietet - z.B. geothermische Energiegewinnung oder geologische Speicherung. Für eine gesellschaftsweite, sachliche Diskussion werden konkrete Zahlen nicht nur zu den Chancen, sondern auch zu den Risiken benötigt. Y1 - 2013 UR - http://info.ub.uni-potsdam.de/multimedia/show_multimediafile.php?mediafile_id=507 PB - Univ.-Bibl. CY - Potsdam ER - TY - JOUR A1 - Kühn, Michael A1 - Altmannsberger, Charlotte A1 - Hens, Carmen T1 - Waiweras WarmwasserreservoirWelche Aussagekraft haben Modelle? JF - Grundwasser : Zeitschrift der Fachsektion Hydrogeologie in der Deutschen Gesellschaft für Geowissenschaften (FH-DGG) N2 - The warm water geothermal reservoir below the village of Waiwera in New Zealand has been known by the native Maori for centuries. Development by the European immigrants began in 1863. Until the year 1969, the warm water flowing from all drilled wells was artesian. Due to overproduction, water up to 50 A degrees C now needs to be pumped to surface. Further, between 1975 and 1976, all warm water seeps on the beach of Waiwera ran dry. Within the context of sustainable water management, hydrogeological models must be developed as part of a management plan. Approaches of varying complexity have been set-up and applied since the 1980s. However, none of the models directly provide all results required for optimal water management. Answers are given simply to parts of the questions, nonetheless improving resource management of the geothermal reservoir. KW - Groundwater KW - Geothermal water KW - Seawater intrusion KW - Simulation KW - Reservoir KW - Management Y1 - 2016 U6 - https://doi.org/10.1007/s00767-016-0323-2 SN - 1430-483X SN - 1432-1165 VL - 21 SP - 107 EP - 117 PB - Springer CY - Heidelberg ER - TY - GEN A1 - Kühn, Michael A1 - Kempka, Thomas A1 - de Lucia, Marco A1 - Scheck-Wenderoth, Magdalena T1 - Dissolved CO2 storage in geological formations with low pressure, low risk and large capacities T2 - Energy procedia N2 - Geological CO2 storage is a mitigation technology to reduce CO2 emissions from fossil fuel combustion. However, major concerns are the pressure increase and saltwater displacement in the mainly targeted deep groundwater aquifers due to injection of supercritical CO2. The suggested solution is storage of CO2 exclusively in the dissolved state. In our exemplary regional case study of the North East German Basin based on a highly resolved temperature and pressure distribution model and a newly developed reactive transport coupling, we have quantified that 4.7 Gt of CO2 can be stored in solution compared to 1.5 Gt in the supercritical state. KW - carbon dioxide KW - dissolved KW - storage capacity KW - numerical simulation KW - saline aquifer KW - Buntsandstein Y1 - 2017 U6 - https://doi.org/10.1016/j.egypro.2017.03.1607 SN - 1876-6102 VL - 114 SP - 4722 EP - 4727 PB - Elsevier CY - Amsterdam ER - TY - GEN A1 - Kühn, Michael A1 - Li, Qi A1 - Nakaten, Natalie Christine A1 - Kempka, Thomas T1 - Integrated subsurface gas storage of CO2 and CH4 offers capacity and state-of-the-art technology for energy storage in China T2 - Energy procedia N2 - Integration and development of the energy supply in China and worldwide is a challenge for the years to come. The innovative idea presented here is based on an extension of the “power-to-gas-to-power” technology by establishing a closed carbon cycle. It is an implementation of a low-carbon energy system based on carbon dioxide capture and storage (CCS) to store and reuse wind and solar energy. The Chenjiacun storage project in China compares well with the German case study for the towns Potsdam and Brandenburg/Havel in the Federal State of Brandenburg based on the Ketzin pilot site for CCS. KW - gas storage KW - carbon dioxide KW - methane KW - hydrogen KW - renewable energy KW - carbon cycle Y1 - 2017 U6 - https://doi.org/10.1016/j.egypro.2017.08.039 SN - 1876-6102 VL - 125 SP - 14 EP - 18 PB - Elsevier CY - Amsterdam ER - TY - GEN A1 - Kühn, Michael A1 - Schöne, Tim T1 - Multivariate regression model from water level and production rate time series for the geothermal reservoir Waiwera (New Zealand) T2 - Energy procedia N2 - Water management tools are necessary to guarantee the preservation of natural resources while ensuring optimum utilization. Linear regression models are a simple and quick solution for creating prognostic capabilities. Multivariate models show higher precision than univariate models. In the case of Waiwera, implementation of individual production rates is more accurate than applying just the total production rate. A maximum of approximately 1,075 m3/day can be pumped to ensure a water level of at least 0.5 m a.s.l. in the monitoring well. The model should be renewed annually to implement new data and current water level trends to keep the quality. KW - geothermal reservoir KW - water management KW - data based model KW - multivariate regression KW - coefficient of determination KW - scenario analysis Y1 - 2017 U6 - https://doi.org/10.1016/j.egypro.2017.08.196 SN - 1876-6102 VL - 125 SP - 571 EP - 579 PB - Elsevier CY - Amsterdam ER -