Reactive transport benchmarks for subsurface environmental simulation

Steefel, Carl I.; Yabusaki, Steven B.; Mayer, K. Ulrich

doi:10.1007/s10596-015-9499-2

Cited by 42 publications

(30 citation statements)

References 17 publications

(22 reference statements)

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“…The mechanical dispersion coefficient (D mech ) scales with soil moisture (θ) according to : D mech ¼ αq θ , where α is dispersivity and q is the Darcy flux. The MIN3P code, including the radial formulation, has been thoroughly tested and benchmarked (Carrayrou et al 2010;Mayer and MacQuarrie 2010;Marty et al 2015;Rasouli et al 2015;Steefel et al 2015).…”

Section: Modeling Approachmentioning

confidence: 99%

Diel plant water use and competitive soil cation exchange interact to enhance NH4 + and K+ availability in the rhizosphere

et al. 2016

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Aims Hydro-biogeochemical processes in the rhizosphere regulate nutrient and water availability, and thus ecosystem productivity. We hypothesized that two such processes often neglected in rhizosphere models -diel plant water use and competitive cation exchangecould interact to enhance availability of K + and NH , Na + ) to desorb NH 4 + and K + from soil, generating non-monotonic dissolved concentration profiles (i.e. 'hotspots' 0.1-1 cm from the root). Cation accumulation and competitive desorption increased with net root water uptake. Daytime transpiration rate controlled diel variation in NH 4 + and K + aqueous mass, nighttime water use controlled spatial locations of 'hotspots', and day-to-night differences in water use controlled diel differences in 'hotspot' concentrations. Conclusions Diel plant water use and competitive cation exchange enhanced NH 4 + and K + availability and influenced rhizosphere concentration dynamics. Demonstrated responses have implications for understanding rhizosphere nutrient cycling and plant nutrient uptake.

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Section: Modeling Approachmentioning

confidence: 99%

Diel plant water use and competitive soil cation exchange interact to enhance NH4 + and K+ availability in the rhizosphere

et al. 2016

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“…HP1 has recently been used also to solve a number of benchmark problems that were developed for model developers to demonstrate model conformance with norms established by the subsurface science and engineering community (Steefel et al, 2015). These benchmarks involved (i) multirate surface complexation and 1D dual‐domain multicomponent reactive transport of U(VI) (Greskowiak et al, 2015), (ii) generation of acidity as a result of sulfide oxidation and its subsequent effect on metal mobility above and below the water table (Mayer et al, 2015), and (iii) implementation and evaluation of permeability–porosity and tortuosity–porosity relationships associated with mineral precipitation and dissolution processes (Xie et al, 2015).…”

Section: Selected Hydrus Applicationsmentioning

confidence: 99%

Recent Developments and Applications of the HYDRUS Computer Software Packages

Šimůnek

Genuchten

Šejna³

2016

Vadose Zone Journal

746

336

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The HYDRUS-1D and HYDRUS (2D/3D) computer software packages are widely used finite-element models for simulating the one-and two-or three-dimensional movement of water, heat, and multiple solutes in variably saturated media, respectively. In 2008, Šimůnek et al. (2008b) described the entire history of the development of the various HYDRUS programs and related models and tools such as STANMOD, RETC, ROSETTA, UNSODA, UNSATCHEM, HP1, and others. The objective of this manuscript is to review selected capabilities of HYDRUS that have been implemented since 2008. Our review is not limited to listing additional processes that were implemented in the standard computational modules, but also describes many new standard and nonstandard specialized add-on modules that significantly expanded the capabilities of the two software packages. We also review additional capabilities that have been incorporated into the graphical user interface (GUI) that supports the use of HYDRUS (2D/3D). Another objective of this manuscript is to review selected applications of the HYDRUS models such as evaluation of various irrigation schemes, evaluation of the effects of plant water uptake on groundwater recharge, assessing the transport of particle-like substances in the subsurface, and using the models in conjunction with various geophysical methods.Abbreviations: CRS, cosmic-ray sensing; EC, electrical conductivity; ERT, electrical resistivity tomography; FEM, finite element mesh; GPR, ground-penetrating radar; GUI, graphical user interface; TDT, time-domain transmissometry.The HYDRUS-1D and HYDRUS (2D/3D) software packages (Šimůnek et al., 2008b) are finite-element models for simulating the one-and two-or three-dimensional movement of water, heat, and multiple solutes in variably saturated media, respectively. The standard versions, as well as various specialized add-on modules, of the HYDRUS programs numerically solve the Richards equation for saturated-unsaturated water flow and convection-dispersion type equations for heat and solute transport. The flow equation incorporates a sink term to account for water uptake by plant roots as a function of water and salinity stress. Both compensated and uncompensated water uptake by roots can be considered. The heat transport equation considers movement by both conduction and convection with flowing water. The governing convection-dispersion solute transport equations are written in a relatively general form by including provisions for nonlinear, nonequilibrium reactions between the solid and liquid phases and linear equilibrium reactions between the liquid and gaseous phases. The transport models also account for convection and dispersion in the liquid phase as well as diffusion in the gas phase, thus permitting the models to simulate solute transport simultaneously in both the liquid and gaseous phases. Hence, both adsorbed and volatile solutes, such as pesticides and fumigants, can be considered.The solute transport equations further incorporate the effects of zero-order production, first-o...

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“…Geloni et al (2015) incorporated compaction into their RTM simulations, thereby addressing an important factor that has been missing from most previous RTM studies. Although RTMs have been widely applied to waste disposal and CO 2 injection problems (Pollyea & Fairley 2012;Steefel et al 2015), to date we are unaware of published studies where results from RTM simulations served as a basis for making pre-drill porosity and permeability predictions that were subsequently evaluated by post-drill sample characterization. Challenges associated with using RTMs for reservoir quality prediction studies include providing appropriate boundary conditions for fluid flow through geological time, defining grain-scale reactive surface areas and their evolution with diagenetic alteration, applying the appropriate reaction kinetics (particularly for silicate reactions), incorporating compaction and linking diagenetic alteration to permeability and other rock properties (Bartels et al 2005;Xie et al 2015).…”

Section: Experimental Simulation Of Diagenesismentioning

confidence: 99%

Petroleum reservoir quality prediction: overview and contrasting approaches from sandstone and carbonate communities

et al. 2018

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Abstract:The porosity and permeability of sandstone and carbonate reservoirs (known as reservoir quality) are essential inputs for successful oil and gas resource exploration and exploitation. This chapter introduces basic concepts, analytical and modelling techniques and some of the key controversies to be discussed in 20 research papers that were initially presented at a Geological Society conference in 2014 titled 'Reservoir Quality of Clastic and Carbonate Rocks: Analysis, Modelling and Prediction'. Reservoir quality in both sandstones and carbonates is studied using a wide range of techniques: log analysis and petrophysical core analysis, core description, routine petrographic tools and, ideally, less routine techniques such as stable isotope analysis, fluid inclusion analysis and other geochemical approaches. Sandstone and carbonate reservoirs both benefit from the study of modern analogues to constrain the primary character of sediment before they become a hydrocarbon reservoir. Prediction of sandstone and carbonate reservoir properties also benefits from running constrained experiments to simulate diagenetic processes during burial, compaction and heating. There are many common controls on sandstone and carbonate reservoir quality, including environment of deposition, rate of deposition and rate and magnitude of sea-level change, and many eogenetic processes. Compactional and mesogenetic processes tend to affect sandstone and carbonate somewhat differently but are both influenced by rate of burial, and the thermal and pressure history of a basin. Key differences in sandstone and carbonate reservoir quality include the specific influence of stratigraphic age on seawater composition (calcite v. aragonite oceans), the greater role of compaction in sandstones and the greater reactivity and geochemical openness of carbonate systems. Some of the key controversies in sandstone and carbonate reservoir quality focus on the role of petroleum emplacement on diagenesis and porosity loss, the role of effective stress in chemical compaction (pressure solution) and the degree of geochemical openness of reservoirs during diagenesis and cementation. This collection of papers contains case study-based examples of sandstone and carbonate reservoir quality prediction as well as modern analogue, outcrop analogue, modelling and advanced analytical approaches.Gold Open Access: This article is published under the terms of the CC-BY 3.0 license.Porosity and permeability (reservoir quality) exert fundamental controls on the economic viability of a petroleum accumulation (Blackbourn 2012).They need to be quantified from basin access and exploration, via appraisal and field development through secondary and tertiary recovery in order to

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Reactive transport benchmarks for subsurface environmental simulation

Cited by 42 publications

References 17 publications

Diel plant water use and competitive soil cation exchange interact to enhance NH4 + and K+ availability in the rhizosphere

Diel plant water use and competitive soil cation exchange interact to enhance NH4 + and K+ availability in the rhizosphere

Recent Developments and Applications of the HYDRUS Computer Software Packages

Petroleum reservoir quality prediction: overview and contrasting approaches from sandstone and carbonate communities

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