Reactive Transport at the Crossroads

Steefel, Carl I.

doi:10.2138/rmg.2019.85.1

Cited by 61 publications

(39 citation statements)

References 104 publications

(137 reference statements)

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“…For systems involving both continua and discontinua such as single fractures at the asperity scale, various models have been developed to simulate fluid flow [1,39], heat transfer [18], reactive transport [28], or their couplings [3]. But numerical models that fully address contacts and deformation in combination are much rarer due to the aforementioned challenges.…”

Section: Introductionmentioning

confidence: 99%

Microscale mechanical modeling of deformable geomaterials with dynamic contacts based on the numerical manifold method

Rutqvist

2020

Comput Geosci

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Micromechanical modeling of geomaterials is challenging because of the complex geometry of discontinuities and potentially large number of deformable material bodies that contact each other dynamically. In this study, we have developed a numerical approach for micromechanical analysis of deformable geomaterials with dynamic contacts. In our approach, we detect contacts among multiple blocks with arbitrary shapes, enforce different contact constraints for three different contact states of separated, bonded, and sliding, and iterate within each time step to ensure convergence of contact states. With these features, we are able to simulate the dynamic contact evolution at the microscale for realistic geomaterials having arbitrary shapes of grains and interfaces. We demonstrate the capability with several examples, including a rough fracture with different geometric surface asperity characteristics, settling of clay aggregates, compaction of a loosely packed sand, and failure of an intact marble sample. With our model, we are able to accurately analyze (1) large displacements and/or deformation, (2) the process of high stress accumulated at contact areas, (3) the failure of a mineral cemented rock samples under high stress, and (4) post-failure fragmentation. The analysis highlights the importance of accurately capturing (1) the sequential evolution of geomaterials responding to stress as motion, deformation, and high stress; (2) large geometric features outside the norms (such as large asperities and sharp corners) as such features can dominate the micromechanical behavior; and (3) different mechanical behavior between loosely packed and tightly packed granular systems.

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Section: Introductionmentioning

confidence: 99%

Microscale mechanical modeling of deformable geomaterials with dynamic contacts based on the numerical manifold method

Rutqvist

2020

Comput Geosci

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“…In many instances, insights from the observation scale may have limited applicability to surface or subsurface systems. One famous example is the discrepancies between laboratory and field mineral reaction rates, which have been the topic of numerous literature contributions in geochemistry 33 , 46 . Across these time and length extremes, mathematical equations and constitutive laws require modifications, or as Steefel 33 coined the term, mathematical and numerical models need to become “scale aware”.…”

Section: Resultsmentioning

confidence: 99%

“…One famous example is the discrepancies between laboratory and field mineral reaction rates, which have been the topic of numerous literature contributions in geochemistry 33 , 46 . Across these time and length extremes, mathematical equations and constitutive laws require modifications, or as Steefel 33 coined the term, mathematical and numerical models need to become “scale aware”. Further complications in the transient and heterogeneous settings may occur because of coupling between several reactive transport processes or events at Earth’s surface or subsurface systems.…”

Section: Resultsmentioning

confidence: 99%

“…Knowledge of the individual mineral reactivity, representative mathematical equations for the thermodynamics and mineral kinetics, and numerical models are needed to solve the strongly non-linear systems of combined flow, transport, and reactions at spatiotemporal scales ranging from individual pores to entire sedimentary basins. The reactive transport modeling (RTM) framework must satisfy the specific system of interest, ranging from advective–diffusive transport of solutes close to a mineral surface 10 , 13 , 16 , 29 , 30 to fluid flow and reactions at the field- or regional-scales and over geological time 11 , 31 – 33 .…”

Section: Introductionmentioning

confidence: 99%

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Probabilistic nucleation governs time, amount, and location of mineral precipitation and geometry evolution in the porous medium

Nooraiepour

Masoudi

Hellevang

2021

Sci Rep

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One important unresolved question in reactive transport is how pore-scale processes can be upscaled and how predictions can be made on the mutual effect of chemical processes and fluid flow in the porous medium. It is paramount to predict the location of mineral precipitation besides their amount for understanding the fate of transport properties. However, current models and simulation approaches fail to predict precisely where crystals will nucleate and grow in the spatiotemporal domain. We present a new mathematical model for probabilistic mineral nucleation and precipitation. A Lattice Boltzmann implementation of the two-dimensional mineral surface was developed to evaluate geometry evolution when probabilistic nucleation criterion is incorporated. To provide high-resolution surface information on mineral precipitation, growth, and distribution, we conducted a total of 27 calcium carbonate synthesis experiments in the laboratory. The results indicate that nucleation events as precursors determine the location and timing of crystal precipitation. It is shown that reaction rate has primary control over covering the substrate with nuclei and, subsequently, solid-phase accumulation. The work provides insight into the spatiotemporal evolution of porous media by suggesting probabilistic and deterministic domains for studying reactive transport processes. We indicate in which length- and time-scales it is essential to incorporate probabilistic nucleation for valid predictions.

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“…While process‐based, integrated numerical models have been used to predict watershed hydrological behavior (Fatichi et al, 2016; Maxwell et al, 2014; Troch, Carrillo, Sivapalan, Wagener, & Sawicz, 2013), a significant challenge remains to develop computationally efficient capabilities that also incorporate reactive transport. Advancing a robust predictive understanding of watershed hydrobiogeochemical behavior requires numerical representation and coupling of hydrological and biogeochemical processes—from reaction (mm–cm) to watershed (km) scales and across bedrock‐to‐canopy compartments and terrestrial–aquatic interfaces (Bao, Li, Shi, & Duffy, 2017; Li, 2019; Li et al, 2017; Steefel, 2019; Troch et al, 2009). Here, we describe the potential for emerging technologies and strategies to meet this objective, including model interoperability, computational meshing strategies and architectures, and ML‐based approaches.…”

Section: Emerging Technologies Poised To Advance Watershed Hydrobiogementioning

confidence: 99%

Emerging technologies and radical collaboration to advance predictive understanding of watershed hydrobiogeochemistry

Hubbard

Varadharajan

et al. 2020

Hydrological Processes

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Increasing population and resource-intensive lifestyles are driving enhanced demands for clean water, food, and energy. In parallel, landuse change, climate change, and perturbations-including drought, floods, fires, and early snowmelt-are significantly reshaping interactions within watersheds throughout the world. While watersheds are the Earth's key functional unit for assessing and managing water resources, hydrological processes in watersheds also mediate biogeochemical interactions that support terrestrial life on Earth (Kaushal, Gold, Bernal, & Tank, 2018; National Research Council, 2012). Although society is dependent upon clean water availability, tractable prediction of watershed hydrobiogeochemical behavior, including watershed response to perturbations, remains a challenge. Central to the challenge are complex, multiscale interactions between plants, microorganisms, organic matter, minerals, dissolved constituents, and migrating fluids, which occur within and across bedrock-to-canopy compartments and along extensive lateral gradients of a watershed. Several recent community reports have synthesized formidable challenges associated with watershed science and technology (AGU, 2018;Blöschl et al., 2019).Here, we discuss emerging technologies and collaboration modes that are critical for developing generalizable insights about and predictive understanding of complex watershed hydrobiogeochemical behavior, which are important for underpinning optimized natural resource management.Recent developments in field observatories and open-science principles provide foundational pillars for advancing predictive understanding of watershed hydrobiogeochemistry using emerging technologies. Field observatories have fostered crossdisciplinary collaboration and provided platforms for quantifying hydrological, biological, geological, geochemical, and atmospheric processes and their couplings (Bogena, White, Bour, Li, & Jensen, 2018). Observatory networks in the United States include the Critical Zone

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Reactive Transport at the Crossroads

Cited by 61 publications

References 104 publications

Microscale mechanical modeling of deformable geomaterials with dynamic contacts based on the numerical manifold method

Microscale mechanical modeling of deformable geomaterials with dynamic contacts based on the numerical manifold method

Probabilistic nucleation governs time, amount, and location of mineral precipitation and geometry evolution in the porous medium

Emerging technologies and radical collaboration to advance predictive understanding of watershed hydrobiogeochemistry

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