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The fluxes of water and solutes in the subsurface compartment of the Critical Zone are temporally dynamic and it is unclear how this impacts microbial mediated nutrient cycling in the spatially heterogeneous subsurface. To investigate this, we undertook numerical modeling, simulating the transport in a wide range of spatially heterogeneous domains, and the biogeochemical transformation of organic carbon and nitrogen compounds using a complex microbial community with four (4) distinct functional groups, in water saturated subsurface compartments. We performed a comprehensive uncertainty analysis accounting for varying residence times and spatial heterogeneity. While the aggregated removal of chemical species in the domains over the entire simulation period was approximately the same as that in steady state conditions, the sub-scale temporal variation of microbial biomass and chemical discharge from a domain depended strongly on the interplay of spatial heterogeneity and temporal dynamics of the forcing. We showed that the travel time and the Damkohler number (Da) can be used to predict the temporally varying chemical discharge from a spatially heterogeneous domain. In homogeneous domains, chemical discharge in temporally dynamic conditions could be double of that in the steady state conditions while microbial biomass varied up to 75% of that in steady state conditions. In heterogeneous domains, the interquartile range of uncertainty in chemical discharge in reaction dominated systems (log(10)Da > 0) was double of that in steady state conditions. However, high heterogeneous domains resulted in outliers where chemical discharge could be as high as 10-20 times of that in steady state conditions in high flow periods. And in transport dominated systems (log(10)Da < 0), the chemical discharge could be half of that in steady state conditions in unusually low flow conditions. In conclusion, ignoring spatio-temporal heterogeneities in a numerical modeling approach may exacerbate inaccurate estimation of nutrient export and microbial biomass. The results are relevant to long-term field monitoring studies, and for homogeneous soil column-scale experiments investigating the role of temporal dynamics on microbial redox dynamics.
The subsurface is a temporally dynamic and spatially heterogeneous compartment of the Earth's critical zone, and biogeochemical transformations taking place in this compartment are crucial for the cycling of nutrients.
The impact of spatial heterogeneity on such microbially mediated nutrient cycling is not well known, which imposes a severe challenge in the prediction of in situ biogeochemical transformation rates and further of nutrient loading contributed by the groundwater to the surface water bodies.
Therefore, we used a numerical modelling approach to evaluate the sensitivity of groundwater microbial biomass distribution and nutrient cycling to spatial heterogeneity in different scenarios accounting for various residence times.
The model results gave us an insight into domain characteristics with respect to the presence of oxic niches in predominantly anoxic zones and vice versa depending on the extent of spatial heterogeneity and the flow regime.
The obtained results show that microbial abundance, distribution, and activity are sensitive to the applied flow regime and that the mobile (i.e. observable by groundwater sampling) fraction of microbial biomass is a varying, yet only a small, fraction of the total biomass in a domain. Furthermore, spatial heterogeneity resulted in anaerobic niches in the domain and shifts in microbial biomass between active and inactive states. The lack of consideration of spatial heterogeneity, thus, can result in inaccurate estimation of microbial activity. In most cases this leads to an overestimation of nutrient removal (up to twice the actual amount) along a flow path.
We conclude that the governing factors for evaluating this are the residence time of solutes and the Damkohler number (Da) of the biogeochemical reactions in the domain. We propose a relationship to scale the impact of spatial heterogeneity on nutrient removal governed by the logioDa.
This relationship may be applied in upscaled descriptions of microbially mediated nutrient cycling dynamics in the subsurface thereby resulting in more accurate predictions of, for example, carbon and nitrogen cycling in groundwater over long periods at the catchment scale.
High-performance numerical codes are an indispensable tool for hydrogeologists when modeling subsurface flow and transport systems. But as they are written in compiled languages, like C/C++ or Fortran, established software packages are rarely user-friendly, limiting a wider adoption of such tools. OpenGeoSys (OGS), an open-source, finite-element solver for thermo-hydro-mechanical-chemical processes in porous and fractured media, is no exception. Graphical user interfaces may increase usability, but do so at a dramatic reduction of flexibility and are difficult or impossible to integrate into a larger workflow. Python offers an optimal trade-off between these goals by providing a highly flexible, yet comparatively user-friendly environment for software applications. Hence, we introduceogs5py, a Python-API for the OpenGeoSys 5 scientific modeling package. It provides a fully Python-based representation of an OGS project, a large array of convenience functions for users to interact with OGS and connects OGS to the scientific and computational environment of Python.
Groundwater travel time distributions (TTDs) provide a robust description of the subsurface mixing behavior and hydrological response of a subsurface system. Lagrangian particle tracking is often used to derive the groundwater TTDs. The reliability of this approach is subjected to the uncertainty of external forcings, internal hydraulic properties, and the interplay between them. Here, we evaluate the uncertainty of catchment groundwater TTDs in an agricultural catchment using a 3-D groundwater model with an overall focus on revealing the relationship between external forcing, internal hydraulic properties, and TTD predictions. Eight recharge realizations are sampled from a high-resolution dataset of land surface fluxes and states. Calibration-constrained hydraulic conductivity fields (Ks fields) are stochastically generated using the null-space Monte Carlo (NSMC) method for each recharge realization. The random walk particle tracking (RWPT) method is used to track the pathways of particles and compute travel times. Moreover, an analytical model under the random sampling (RS) assumption is fit against the numerical solutions, serving as a reference for the mixing behavior of the model domain. The StorAge Selection (SAS) function is used to interpret the results in terms of quantifying the systematic preference for discharging young/old water. The simulation results reveal the primary effect of recharge on the predicted mean travel time (MTT). The different realizations of calibration-constrained Ks fields moderately magnify or attenuate the predicted MTTs. The analytical model does not properly replicate the numerical solution, and it underestimates the mean travel time. Simulated SAS functions indicate an overall preference for young water for all realizations. The spatial pattern of recharge controls the shape and breadth of simulated TTDs and SAS functions by changing the spatial distribution of particles' pathways. In conclusion, overlooking the spatial nonuniformity and uncertainty of input (forcing) will result in biased travel time predictions. We also highlight the worth of reliable observations in reducing predictive uncertainty and the good interpretability of SAS functions in terms of understanding catchment transport processes.
Most large-scale hydrologic models fall short in reproducing groundwater head dynamics and simulating transport process due to their oversimplified representation of groundwater flow. In this study, we aim to extend the applicability of the mesoscale Hydrologic Model (mHM v5.7) to subsurface hydrology by coupling it with the porous media simulator OpenGeoSys (OGS). The two models are one-way coupled through model interfaces GIS2FEM and RIV2FEM, by which the grid-based fluxes of groundwater recharge and the river-groundwater exchange generated by mHM are converted to fixed-flux boundary conditions of the groundwater model OGS. Specifically, the grid-based vertical reservoirs in mHM are completely preserved for the estimation of land-surface fluxes, while OGS acts as a plug-in to the original mHM modeling framework for groundwater flow and transport modeling. The applicability of the coupled model (mHM-OGS v1.0) is evaluated by a case study in the central European mesoscale river basin - Nagelstedt. Different time steps, i.e., daily in mHM and monthly in OGS, are used to account for fast surface flow and slow groundwater flow. Model calibration is conducted following a two-step procedure using discharge for mHM and long-term mean of groundwater head measurements for OGS. Based on the model summary statistics, namely the Nash-Sutcliffe model efficiency (NSE), the mean absolute error (MAE), and the interquartile range error (QRE), the coupled model is able to satisfactorily represent the dynamics of discharge and groundwater heads at several locations across the study basin. Our exemplary calculations show that the one-way coupled model can take advantage of the spatially explicit modeling capabilities of surface and groundwater hydrologic models and provide an adequate representation of the spatiotemporal behaviors of groundwater storage and heads, thus making it a valuable tool for addressing water resources and management problems.
Most large-scale hydrologic models fall short in reproducing groundwater head dynamics and simulating transport process due to their oversimplified representation of groundwater flow. In this study, we aim to extend the applicability of the mesoscale Hydrologic Model (mHM v5.7) to subsurface hydrology by coupling it with the porous media simulator OpenGeoSys (OGS). The two models are one-way coupled through model interfaces GIS2FEM and RIV2FEM, by which the grid-based fluxes of groundwater recharge and the river-groundwater exchange generated by mHM are converted to fixed-flux boundary conditions of the groundwater model OGS. Specifically, the grid-based vertical reservoirs in mHM are completely preserved for the estimation of land-surface fluxes, while OGS acts as a plug-in to the original mHM modeling framework for groundwater flow and transport modeling. The applicability of the coupled model (mHM-OGS v1.0) is evaluated by a case study in the central European mesoscale river basin - Nagelstedt. Different time steps, i.e., daily in mHM and monthly in OGS, are used to account for fast surface flow and slow groundwater flow. Model calibration is conducted following a two-step procedure using discharge for mHM and long-term mean of groundwater head measurements for OGS. Based on the model summary statistics, namely the Nash-Sutcliffe model efficiency (NSE), the mean absolute error (MAE), and the interquartile range error (QRE), the coupled model is able to satisfactorily represent the dynamics of discharge and groundwater heads at several locations across the study basin. Our exemplary calculations show that the one-way coupled model can take advantage of the spatially explicit modeling capabilities of surface and groundwater hydrologic models and provide an adequate representation of the spatiotemporal behaviors of groundwater storage and heads, thus making it a valuable tool for addressing water resources and management problems.
Geostatistics as a subfield of statistics accounts for the spatial correlations encountered in many applications of, for example, earth sciences. Valuable information can be extracted from these correlations, also helping to address the often encountered burden of data scarcity. Despite the value of additional data, the use of geostatistics still falls short of its potential. This problem is often connected to the lack of user-friendly software hampering the use and application of geostatistics. We therefore present GSTools, a Python-based software suite for solving a wide range of geostatistical problems. We chose Python due to its unique balance between usability, flexibility, and efficiency and due to its adoption in the scientific community. GSTools provides methods for generating random fields; it can perform kriging, variogram estimation and much more. We demonstrate its abilities by virtue of a series of example applications detailing their use.
Stochastic modeling is a common practice for modeling uncertainty in hydrogeology. In stochastic modeling, aquifer properties are characterized by their probability density functions (PDFs). The Bayesian approach for inverse modeling is often used to assimilate information from field measurements collected at a site into properties’ posterior PDFs. This necessitates the definition of a prior PDF, characterizing the knowledge of hydrological properties before undertaking any investigation at the site, and usually coming from previous studies at similar sites. In this paper, we introduce a Bayesian hierarchical algorithm capable of assimilating various information–like point measurements, bounds and moments–into a single, informative PDF that we call ex-situ prior. This informative PDF summarizes the ex-situ information available about a hydrogeological parameter at a site of interest, which can then be used as a prior PDF in future studies at the site. We demonstrate the behavior of the algorithm on several synthetic case studies, compare it to other methods described in the literature, and illustrate the approach by applying it to a public open-access hydrogeological dataset.