State-space mixing cell model of unsteady solute transport in unsaturated soil

The purpose of this model is to enable implementation of the theory of linear systems control in operational management of waste and fertiliser applications onto land, so that the underlying groundwater is protected from pollution by leachate. The state-space form of the model enables use of the extensive theory and available software on stochastic linear systems. In particular, the Kalman filter is relevant to the imperfectly understood and highly variable processes of solute transport and transformation in field soils. The series of mixing cells was selected as a linear system model of one-dimensional, vertical, advective-dispersive transport, and based on cumulative soil water drainage as the index variable for application to unsteady flow in unsaturated soil. For each cell, solute transfer between mobile and immobile soil water, as well as equilibrium and nonequilibrium linear adsorption, are represented as lumped processes by two fractions linked by rate-limited transfer. The resident solute concentrations in the cell fractions are the states of the system. The complete model of solute transport and transformation for a uniform soil has four parameters, and can be described in MATLAB® with about ten lines of code. The software library can then be used to produce the discrete form of the model, which is unconditionally stable for any drainage interval as well as to implement state estimation and control algorithms. A demonstration of the model is reported for ³⁵S-labelled sulphate leached from five replicated lysimeters (800 mm diameter, l100 mm depth) of an undisturbed field soil (a free-draining silt loam) under pasture receiving rainfall and irrigation, The results show satisfactory one-step-ahead forecasts with the Kalman filter for the period of record, and a forecast is given of the complete response to the solute pulse application beyond the data record.The reported research is part of the Groundwater Quality Protection programme funded by the Foundation for Research, Science and Technology, New Zealand

Modeling the effects of Transient Stream Flow on Solute Dynamics in Stream Banks and Intra-meander Zones

The docotoral thesis titled 'Modeling the effects of Transient Stream Flow on Solute Dynamics in Stream Banks and Intra-meander Zones' investigates flow and solute dynamcis across surface water-groundwater interface under dynamic flow conditons through numerical simulations. The abstract of the thesis is as follows: Waters from various sources meet at the interface between streams and groundwater. Due to their different origins, these waters often have contrasting chemical signatures and therefore mixing of water at the interface may lead to significant changes in both surface and subsurface water quality. The riparian zone adjacent to the stream serves as transition region between groundwater and stream water, where complex water and solute mixing and transport processes occur. Predicting the direction and the magnitude of solute exchanges and the extent of transformations within the riparian zone is challenging due to the varying hydrologic and chemical conditions as well as heterogeneous morphological features which result in complex, three-dimensional flow patterns. The direction of water flow and solute transport in the riparian zone typically varies over time as a result of fluctuating stream water and groundwater levels. Particularly, increasing groundwater levels can mobilize solutes from the unsaturated zone which can be subsequently transported into the stream. Such complex, spatially and temporally varying processes are hard to capture with field observations alone and therefore modeling approaches are required to predict the system behavior as well as to understand the role of individual factors. In this thesis, we investigate the inter-connectivity of streamthe s and adjacent riparia zones in the context of water and solute exchanges both laterally for bank storage and longitudinally for hyporheic flow through meander bends. Using numerical modeling, the transient effect of stream flow events on solute transport and transformation within the initially unsaturated part of stream banks and meander bends have been simulated using a systematic set of hydrological, chemical and morphological scenarios. A two dimensional variably saturated media groundwater modeling set up was used to explore solute dynamics during bank flows. We simulated exchanges between stream and adjacent riparian zone driven by stream stage fluctuations during stream discharge events. To elucidate the effect of magnitude and duration of discharge events, we developed a number of single discharge event scenarios with systematically varying peak heights and event duration. The dominant solute layer was represented by applying high solute concentration in upper unsaturated riparian zone profile. Simulated results show that bank flows generated by high stream flow events can trigger solute mobilization in near stream riparian soils and subsequently export significant amounts of solutes into the stream. The timing and amount of solute export is linked to the shape of the discharge event. Higher peaks and increased duration significantly enhance solute export, however, peak height is found to be the dominant control for overall lateral mass export. The mobilized solutes are transported towards the stream in two stages (1) by return flow of stream water that was stored in the riparian zone during the event and (2) by vertical movement to the groundwater under gravity drainage from the unsaturated parts of the riparian zone, which lasts for significantly longer time (> 400 days) resulting in a theoretically long tailing of bank outflows and solute mass outfluxes. Our bank flow simulations demonstrate that strong stream discharge events are likely to mobilize and export significant quantity of solutes from near stream riparian zones into the stream. Furthermore, the impact of short-term stream discharge variations on solute exchange may sustain for long times after the flow event. Meanders are prominent morphological features of stream systems which exhibit unique hydrodynamics. The water surface elevation difference across the inner bank of a meander induces lateral hyporheic exchange flow through the intrameander region, leading to solute transport and reactions within intra-meander region. We examine the impact of different meander geometries on the intra-meander hyporheic flow field and solute mobilization under both steady-state and transient flow conditions. In order to explore the impact of meander morphology on intrameander flow, a number of theoretical meander shape scenarios, representing various meander evolution stages, ranging from a typical initial to advanced stage (near cut off ) meander were developed. Three dimensional steady-state numerical groundwater flow simulations including the unsaturated zone were performed for the intra-meander region for all meander scenarios. The meandering stream was implemented in the model by adjusting the top layers of the modeling domain to the streambed elevation. Residence times for the intra-meander region were computed by advective particle tracking across the inner bank of meander. Selected steady state cases were extended to transient flow simulations to evaluate the impact of stream discharge events on the temporal behavior of the water exchange and solute transport in the intra-meander region. Transient hydraulic heads obtained from the surface water model were applied as transient head boundary conditions to the streambed cells of the groundwater model. Similar to the bank storage case, a high concentration of solute (carbon source) representing the dominant solute layer in the riparian profile was added in the unsaturated zone to evaluate the effect of stream flow event on mobilization and transport from the unsaturated part of intrameander region. Additionally, potential chemical reactions of aerobic respiration by the entry of oxygen rich surface water into subsurface as well denitrification due to stream and groundwater borne nitrates were also simulated. The results indicate that intra-meander mean residence times ranging from 18 to 61 days are influenced by meander geometry, as well as the size of the intra-meander area. We found that, intra-meander hydraulic gradient is the major control of RTs. In general, larger intra-meander areas lead to longer flow paths and higher mean intra-meander residence times (MRTs), whereas increased meander sinuosity results in shorter MRTs. The vertical extent of hyporheic flow paths generally decreases with increasing sinuosity. Transient modeling of hyporheic flow through meanders reveals that large stream flow events mobilize solutes from the unsaturated portion of intra-meander region leading to consequent transport into the stream via hyporheic flow. Advective solute transport dominates during the flow event; however significant amount of carbon is also consumed by aerobic respiration and denitrification. These reactions continue after the flow events depending upon the availability of carbon source. The thesis demonstrates that bank flows and intra-meander hyporheic exchange flows trigger solute mobilization from the dominant solute source layers in the RZ. Stream flow events driven water table fluctuations in the stream bank and in the intra-meander region transport substantial amount of solutes from the unsaturated RZ into the stream and therefore have significant potential to alter stream water quality.:Declaration Abstract Zusammenfassung 1 General Introduction 1.1 Background and Motivation 1.2 Hydrology and Riparian zones 1.2.1 Transport processes driven by fluctuation in riparian water table depth 1.2.1.1 Upland control 1.2.1.2 Stream control 1.2.2 Biochemical Transformations within the Riparian Zone 1.3 Types and scales of stream-riparian exchange 1.3.1 Hyporheic Exchange 1.3.1.1 Small Scale Vertical HEF 1.3.1.2 Large Scale lateral HEF 1.3.2 Bank Storage 1.4 Methods for estimation of GW-SW exchanges 1.4.1 Field Methods 1.4.1.1 Direct measurement of water flux 1.4.1.2 Tracer based Methods 1.4.2 Modeling Methods 1.4.2.1 Transient storage models 1.4.2.2 Physically based models 1.5 Research gaps and need 1.6 Objectives of the research 1.7 Thesis Outline 2 Flow and Transport Dynamics during Bank Flows 2.1 Introduction 2.2 Methods 2.2.1 Concept and modeling setup 2.2.2 Numerical Model 2.2.3 Stream discharge events 2.2.4 Model results evaluation 2.3 Results and discussion 2.3.1 Response of water and solute exchange to stream discharge events 2.3.1.1 Water exchange time scales 2.3.1.2 Stream water solute concentration 2.3.2 Solute mobilization within the riparian zone 2.3.3 Influence of peak height and event duration on solute mass export towards the stream 2.3.4 Effects of event hydrograph shape on stream water solute concentration 2.3.5 Model limitations and future studies 2.4 Summary and Conclusions Appendix 2 3 Flow and Transport Dynamics within Intra-Meander Zone 3.1 Introduction 3.2 Methods 3.2.1 Meander Shape Scenarios 3.2.2 Surface Water Simulations 3.2.3 3D Groundwater Flow Simulations with Modeling code MIN3P 3.2.3.1 Steady Flow Simulations 3.2.3.2 Stream flow event and Solute Mobilization Set-up 3.2.4 Reactive Transport 3.3 Results and Discussion 3.3.1 Groundwater heads and flow paths in the saturated intrameander zone 3.3.1.1 Groundwater heads 3.3.1.2 Flow paths and isochrones 3.3.1.3 Vertical extent of flow paths 3.3.2 Intra-Meander Residence Time Distribution 3.3.3 Factors affecting intra-meander flow and residence times 3.3.3.1 intra-meander hydraulic gradient 3.3.3.2 Maximum penetration depth 3.3.3.3 Meander sinuosity 3.3.3.4 intra-meander area (A) 3.3.4 Influence of Discharge Event on intra-meander Flow and Solute Transport 3.3.4.1 Spatial distribution of groundwater head and solute concentration 3.3.4.2 Time scales of intra-meander groundwater heads and solute transport 3.3.4.3 Solute export during stream discharge event 3.3.5 Intra-meander reactive transport during stream discharge event 3.3.5.1 Impact of stream discharge on aerobic respiration and denitrification 3.3.5.2 DOC mass removal during stream discharge event 3.4 Summary and Conclusions Appendix 3 4 General Summary and Conclusions 4.1 Summary 4.2 Conclusions 4.2.1 Flow and Transport Dynamics in Near Stream Riparian Zone (Bank Flows) 4.2.2 Flow and Transport Dynamics within Intra-Meander Zone 4.3 Model Limitations and Future Studies Bibliography Acknowledgemen

Preventing pesticide contamination of groundwater while maximizing irrigated crop yield

A simulation/optimization model is developed for maximizing irrigated crop yield while avoiding unacceptable pesticide leaching. The optimization model is designed to help managers prevent non-point source contamination of shallow groundwater aquifers. It computes optimal irrigation amounts for given soil, crop, chemical, and weather data and irrigation frequencies. It directly computes the minimum irrigated crop yield reduction needed to prevent groundwater contamination. Constraint equations used in the model maintain a layered soil moisture volume balance; describe percolation, downward unsaturated zone solute transport and pesticide degradation; and limit the amount of pesticide reaching groundwater. Constraints are linear, piecewise linear, nonlinear, and exponential. The problem is solved using nonlinear programming optimization. The model is tested for different scenarios of irrigating corn. The modeling approach is promising as a tool to aid in the development of environmentally sound agricultural production practices. It allows direct estimation of trade-offs between crop production and groundwater protection for different management approaches. More frequent irrigation tends to give better crop yield and reduce solute movement. Trade-offs decrease with increasing irrigation frequency. More frequent irrigation reduces yield loss due to moisture stress and requires less water to fill the root zone to field capacity. This prevents the solute from moving to deeper soil layers. Yield-environmental quality trade-offs are smaller for deeper groundwater tables because deeper groundwater allows more time for chemical degradation

Modeling Physical and Chemical Nonequilibrium Transport of Herbicide in Soils From Different Tillage Systems.

The physical and chemical nonequilibrium transport of alachlor were studied in a surface Gigger soil from different tillages through tracer studies, and batch and miscible displacement experiments. Batch experiments indicated initially fast reaction followed by slow adsorption. Adsorption and desorption results indicated time dependent hysteretic behavior and was best described by a multireaction model incorporating nonlinear equilibrium reaction, a reversible kinetic mechanism, and a consecutive irreversible mechanism. The model predicted alachlor hysteresis and adsorption-desorption kinetics satisfactorily based on parameters obtained from adsorption experiments. Tracer (Eosin Y and Blue FCF dyes) studies showed non-uniformly stained areas in undisturbed soil cores (6.4 cm i.d, 15 cm length) and indicated more pronounced preferential flow and physical nonequilibrium solute transport in no-till than in conventional tillage. Tritium breakthrough curves (BTCs) indicated earlier breakthrough associated with bimodal peaks in short pulses for no-till. The shape of BTCs were also dependent on flow direction. The superimposed experimental data from short pulses well predicted the data of long pulses. The classical convective-dispersive equation was inadequate and there was no improvement in describing tritium BTCs using physical nonequilibrium models (mobile-immobile and stochastic models) for soils from no-till. Miscible displacement results indicated that alachlor BTCs in soils of no-till were more asymmetrical, with earlier breakthrough and longer tailing than soils from conventional tillage. A multireaction transport model (MRTM) was not satisfactory for alachlor prediction using independently measured parameters from batch experiments. However, MRTM successfully described alachlor BTCs in a calibration mode where physical and chemical nonequilibrium were dominant. Best-fit parameters indicated the dominance of kinetic reactions compared with parameters from batch experiments and may be attributed to soil heterogeneity. Although no-till increased alachlor retention in batch experiments, an overall estimation based on the sum of kinetic and equilibrium retention showed no significant influence on retention by tillage. High pressure liquid chromatography (HPLC) chromatograms, fitted transport parameters, flow interruptions and percent recoveries indicated a significant consecutive irreversible reaction in soils of conventional tillage. Moreover, no-till increased alachlor transport based on breakthrough time compared with conventional tillage

Identifying Stagnation Zones and Reverse Flow Caused by River-Aquifer Interaction: An Approach Based on Polynomial Chaos Expansions

Fluctuating stream stages and peak-flow events can significantly influence the interactions between streams and aquifers and modify the hydraulic gradient, the flux exchange and the subsurface flow paths. As a result, stagnation zones and reverse flow may appear in different parts of an aquifer and at different times. These features of the flow field play a relevant role in the transport, transformation, and residence time of solutes, pollutants, and nutrients in the subsurface. However, their identification using numerical models is complex not only because of highly nonlinear dynamics, but also due to significant uncertainties in the model input data which propagate into the quantities of interest. In this work, we use an approach based on polynomial chaos expansions to map the probability of occurrence of stagnation zones and reverse flow during a flood event. We quantify the propagation of uncertainty into the groundwater flow field due to the applied river boundary conditions. Then, we evaluate the responses of the posterior probabilities in an element-wise fashion using a set of flow classification criteria and kernel density estimations. The proposed methodology is flexible because it employs a nonintrusive pseudo-spectral technique and, consequently, it can be applied straightforwardly in preexisting models. The regions near the confluence of two streams in the studied area are prone to present transient stagnation and reverse flow.publishedVersio