Simulation of the nucleation and growth of clay minerals coupled with cation exchange

Noguera, Claudine; Fritz, Bertrand; Clément, Alain

doi:10.1016/j.gca.2011.03.016

Cited by 8 publications

(6 citation statements)

References 58 publications

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“…113! 2014;!Pierret!et!al.,!2014;!Prunier!et!al.,!2015;!Pan!et!al.,!2015;!Ackerer!et!al.,!2016;! 114! Beaulieu!et!al.,!2016;!Schmitt!et!al.,!2017;!Daval!et!al.,!2018).!The!…”

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Crossing hydrological and geochemical modeling to understand the spatiotemporal variability of water chemistry in an elementary watershed (Strengbach, France)

Ackerer

Jeannot

Delay

et al. 2019

Preprint

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Abstract. Understanding the spatiotemporal variability of the chemical composition of surface waters is a major issue for the scientific community, especially given the prospect of significant environmental changes for the next decades. To date, the study of concentration-discharge relationships has been intensively used to assess the spatiotemporal variability of the water chemistry at watershed scales; however, the lack of independent estimations of the water transit times within catchments limits our ability to model and predict the water chemistry with only geochemical approaches. This study demonstrates the potential of coupling mathematical hydrology with hydrogeochemical modeling to better understand the spatiotemporal variability of the composition of surface waters. In a first step, a dimensionally reduced hydrological model coupling surface flow with subsurface flow (i.e., the Normally Integrated Hydrological Model, NIHM) has been used to constrain the distribution of the flow lines that are feeding the springs. In a second step, hydrogeochemical simulations with the code KIRMAT (KInectic Reaction and MAss Transport) have been performed to calculate the evolution of the water chemistry along the flow lines. The results indicate that the concentrations of dissolved silica (H4SiO4) and in basic cations (Na+, K+, Mg2+, and Ca2+) in the spring waters are correctly reproduced with a simple integration along the flow lines. The results also show that the modest variabilities of the flow line distribution and of the flow velocity imply that the water transit times only vary from approximately 1.5 to 3 months from floods to drought events. These findings demonstrate that the chemostatic behavior of the spring chemistry is a direct consequence of the strong hydrological control of the water transit times within the catchment. The good matching between the measured and modeled concentrations while respecting the water-rock interaction times provided by the hydrological simulations also shows that it is possible to capture the chemical composition of waters using simply determined reactive surfaces and standard kinetic constants. The results of our simulation strengthen the idea that the low surfaces calculated from the geometrical shapes of minerals are a good estimate of the reactive surfaces within the natural environment and certainly the one to be used for hydrogeochemical modeling such as that performed in this work, in addition to the use of the experimental kinetic constants for mineral dissolution. Overall, this work shows that the hydrogeochemical functioning of an elementary watershed, such as the Strengbach catchment, is relatively simple. The acquisition and variability of the water chemistry can be explained through process-based modeling approaches and by only formulating few hypotheses on the functioning of the watershed.

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“…113! 2014;!Pierret!et!al.,!2014;!Prunier!et!al.,!2015;!Pan!et!al.,!2015;!Ackerer!et!al.,!2016;! 114! Beaulieu!et!al.,!2016;!Schmitt!et!al.,!2017;!Daval!et!al.,!2018).!The!…”

Section: !unclassified

“…184! (Pan!et!al.,!2015). !The!stream!and!overland!flows!are!described!by!a!diffusive\wave!equation,!…”

Section: ! 10!mentioning

confidence: 99%

Crossing hydrological and geochemical modeling to understand the spatiotemporal variability of water chemistry in an elementary watershed (Strengbach, France)

Ackerer

Jeannot

Delay

et al. 2019

Preprint

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“…The preceding versions of our Nanokin code already involved such characteristics. However, they were only valid for precipitation of minerals of fixed composition, or binary solid solutions (with exchange in the framework of a particle or in the clay interlayer region). The present derivation allows an extension of this code for applications to a wide range of doubly substituted solid solutions.…”

Section: Discussionmentioning

confidence: 99%

“…Their model was progressively developed for different types of clay minerals. − For precipitation processes, geochemical codes, like KINDIS and PHREEQC2, use a single rate equation to describe the time evolution of the total amount precipitated and make an assumption of stoichiometric saturation to account for the composition of solid solutions. As explained in ref , these models do not provide an actual kinetic treatment of nucleation and growth.…”

Section: Introductionmentioning

confidence: 99%

“…Combining nucleation and growth processes, we have recently developed a formalism which accounts for the precipitation of minerals of fixed composition − and the precipitation of minerals with a single substitution in their framework , or in the interlayer region in the case of clay minerals . It goes beyond the previous models, since it combines the classical theory of nucleation of particles with size-dependent kinetic rate laws for growth and/or resorption of particles.…”

Section: Introductionmentioning

confidence: 99%

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A Theoretical Treatment of the Precipitation of Doubly Substituted Solid Solutions in Aqueous Solutions

Noguera

Fritz

Clément

2012

Crystal Growth & Design

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International audienceWe present a theoretical formalism, which, for the first time, accounts for nucleation and growth of mineral particles of variable composition involving two independent substitutions, in aqueous solutions. It is based on the classical nucleation theory, on a size-dependent algebraic growth law allowing growth, resorption, and ripening of particles simultaneously, and on conservation laws akin to a thermodynamically closed system. Truly kinetic conditions are provided to determine the composition of the new nuclei which form and the composition of the deposited layers on the particles which were previously formed. Devised for describing the precipitation of a large range of solid solutions with double substitution, it yields the time evolution of all ion activities in the aqueous solution, together with the particle population characteristics: number, size, and composition profile of particles as a function of time and of their time of nucleation. We show that four different scenarios may take place, depending on the number of end-members involved in the chemical mixing (three or four) and depending on the particle aspect ratio, which may imply quasi two-dimensional growth, like in clay minerals, or three-dimensional growth for more compact solids like salts. This theoretical approach, in the line of our previous works made to treat precipitation of minerals of fixed composition or binary solid solutions, provides a major advance with respect to presently available solid solution precipitation models

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Importance of mineral surface areas in Rotliegend sandstones for modeling CO2–water–rock interactions

et al. 2014

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Simulation of the nucleation and growth of clay minerals coupled with cation exchange

Cited by 8 publications

References 58 publications

Crossing hydrological and geochemical modeling to understand the spatiotemporal variability of water chemistry in an elementary watershed (Strengbach, France)

Crossing hydrological and geochemical modeling to understand the spatiotemporal variability of water chemistry in an elementary watershed (Strengbach, France)

A Theoretical Treatment of the Precipitation of Doubly Substituted Solid Solutions in Aqueous Solutions

Importance of mineral surface areas in Rotliegend sandstones for modeling CO2–water–rock interactions

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