12 July 2018: our ANR project CATCH (Dynamic characterization and modeling of coupled structural - chemical - and transport processes: a multiscale approach) is accepted!
1 May 2018: Florian Osselin joins the group as a post-doctoral fellow (Voltaire)
10 Mar. 2018. Myriam Agnel receives the awards of the best poster price at the "5th Young Natural History scientists' Meeting".
Summary of our activities
In the recent years, modeling approaches have become one of the principal means by which the gaps between current basic process knowledge and predictions in environmental sciences can be bridged. The scientific challenges that must be addressed in these modeling approaches include the multi-scale description of highly heterogeneous systems with discontinuities in physical and chemical properties, and coupling of thermal, hydrological, chemical, mechanical and biological processes. Pores are the location where these couplings take place.
Our group “Porous media” aims at developing integrated predictive reactive transport modeling approaches that cover a large range of pressure, temperature and salinity conditions, in order to encompass supergene to hydrothermal conditions, in the presence of fresh water as well as brine. To this end, our team explore mechanistic couplings of basic processes with experimental and numerical modeling approaches.
1 May 2018
Florian Osselin joins the team as a post-doctoral fellow. After graduating at l’École supérieure de physique et de chimie industrielles, Florian defended his PhD, on the mechanical consequences of the precipitation of salts in the context of CO2 geological storage in deep saline aquifers, at the Laboratoire Navier in December 2013. He then moved to the University of Warsaw to study the reaction-infiltration instabilities in a rock that undergoes dissolution in the presence of a fluid percolation. At ISTO, Florian studies the coupling of Thermo-Hydro-Mechano-Chemical (THMC) processes in the vicinity of injection/extraction geothermal wells. Welcome Florian !
10 Mar. 2018
Myriam Agnel received the awards of the best poster price at the "5th Young Natural History scientists' Meeting". Congratulation Myriam!
20-21 Feb. 2018
We welcome Prof. Dirk Bosbach, Dr. Felix Brandt, Dr. Guido Deissman, and Dr. Jenna Poonoosamy from the "Institute of Energy and Climate Research " of Jülich (Germany).
2 Jan. 2018
Marion Klintzing joins the team as a research engineer. Marion will be in charge of the instrumentation of the large-scale experimental site "O-ZNS", which aims at studying the dynamics of the unsaturated zone. Welcome Marion !
8 Dec. 2017
Claudie Hulin defended her Ph.D. Congratulation Claudie!
24-27 Nov. 2017
XRD experiment at Alba (exp. 2017022082). Myriam Agnel, Ph.D. student, studies the relationships between the structure and the reactivity of green-rusts.
7 Nov. 2017
Myriam's application for "Visiting Student Research Collaborator" has been selected by Princeton. Myriam will visit the research group of Prof. Ian Bourg in 2019. Myriam will deepen her knowledge about green-rust reactivity with new Molecular Dynamics skills. Congratulation Myriam!
2-5 Oct. 2017
The first edition of the international workshop on "Reactive Transport for the Earth and Environmental Sciences in the 21st Century" took place in Amboise in the Château du Clos Lucé. This workshop was organized by BRGM, LBNL and ISTO and was supported by LABEX Voltaire and Région Centre-Val de Loire. It gathered more than 40 specialists of reactive transport modeling during three days of presentation and discussion and one day of Crunchflow shortcourse.
1 Oct. 2017
Myriam Agnel joins the group as a Ph.D. student. Her work will be focused on the "Kinetics and mechanisms of exchange processes in nanocrystalline green-rusts". Supervisors: Christophe Tournassat (ISTO-BRGM) and Sylvain Grangeon (BRGM). Welcome Myriam!
1 Sept. 2017
Sophie Roman joins the lab and the group as an assistant Professor. Sophie holds a Ph.D. from the Institut de Mécanique des Fluides de Toulouse. She joined the Laboratoire Charles Coulomb in Montpellier, France as a Research scholar and then moved to Stanford as a Research Associate. Welcome Sophie!
|Agnel Myriam||Ph.D. student|
|Aldana Carlos||Ph.D. student|
|André Laurent||Staff scientist, BRGM||50 % GP Biogeosystem|
|Azaroual Mohamed||Staff scientist, BRGM - Deputy director of ISTO|
|Bruand Ary||Professor - President of the University of Orléans||50% GP Biogeosystem|
|Caurel Chloé||Ph.D. student|
|Isch Arnaud||Research Engineer, CNRS (term)|
|Jodry Clara||Research Engineer, CNRS (term)|
|Mansouri Mahdi||Ph.D. Student|
|Mercury Lionel||Professor - Director of ISTO|
|Osselin Florian||Postdoctoral Scholar|
|Roman Sophie||Associate Professor|
|Tournassat Christophe||Staff scientist, BRGM, head of the group|
CATCH (2018-2022). Dynamic characterization and modeling of coupled structural - chemical - and transport processes: a multiscale approach
The CATCH project aims at estimating changes of transport parameters in geological media in response to porosity evolution. The long-term effectiveness of deep subsurface storage systems largely relies on our understanding and modeling capability of key relationships between natural media and engineered components. Changes in the mineral matrix due to dissolution-precipitation reactions due to perturbations caused by geological applications can lead to changes in the macroscopic transport properties of the geological medium. Predictions can be made by considering transport processes coupled to chemical reactivity, but current reactive transport models (RTM) have severe limitations due to an incomplete understanding and quantification of the underlying mechanisms and processes. Using a combination of multiple methods and multi-scale characterizations, we aim at making a fundamental step forward in the predictive ability of RTM based on bridging the pore and continuum scales.
Partners : ISTO, BRGM, ERM, ISterre
CH-MOD - Hydro-chemical-mechanical coupling in clay materials (TELLUS 2019).
The study of transient stages of the clay response to external complex chemical perturbations would benefit from a coupled reactive transport/mechanical modeling approach. The development of such models necessitates that the predictions can be tested against experimental data that covers, not only one of the hydrological, chemical or mechanical aspects, but the three of them concomitantly. In this respect, the CHMOD project aims to build and test a specific oedometer cell able to measure the swelling pressure of clay samples, and to concomitantly visualize, in situ, the evolution of how the microstructure is organized through state-of-the-art synchrotron radiation techniques.
Collaborations: BRGM, Lawrence Berkeley National Laboratory
Contact: Christophe Tournassat
Alliance 2019 - Geochemical aspects of CO2 sequestration: experiments and numerical simulations
Ensuring a secure supply of energy that is affordable for consumers while helping the UK and France to meet their 2030 decarbonisation targets (57 % below 1990 levels for the UK, 40 % for France) is a question that remains unsolved. In this context, the objective of this collaboration is to join the effort of Heriot-Watt University (HWU, Edinburgh, U. K.) and the Institut des Sciences de la Terre d'Orléans (ISTO, France) in developing an automatic workflow to investigate the physics of Carbon Capture and Storage (CCS) in geological reservoirs. The scientific goal of the project is to investigate the geochemical properties of the CO2-brine mixture (exsolution, dissolution, precipitation) during laboratory flow experiments on manufactured and 3D printed micromodels, underpinned by state-of-the-art numerical simulations, and to assess their effects on the macroscopic system behavior in order to develop appropriate upscaling approaches from the pore to the field scale.
P.I.s: Sophie Roman (ISTO) & Julien Maes (HWU)
PROCOPE 2019 - Multi-scale experiments for understanding coupled reactive transport processes
The goal of the collaboration is to join the efforts of a German (IEK-6, Forschungszentrum Jülich (FZJ)) and a French partner (Institut des Sciences de la Terre d'Orléans (ISTO)) on the development of realistic descriptions of complex coupled processes in numerical models for reactive transport simulations that are applicable e.g. in the fields of safety assessments of nuclear waste repositories, oil and gas recovery, or the evaluation of contaminant transport in the subsurface. The motivation is to understand and quantify changes of transport parameters (e.g. permeability, diffusivity) in geological media in response to spatial and temporal porosity and microstructure evolution. The scientific goal of this work is to investigate geochemical processes at the pore scale and in confined media (in particular dissolution/precipitation processes) and to assess their effects on the macroscopic system behavior with respect to its (physical) solute transport properties, in order to develop appropriate upscaling approaches for implementation in continuum scale models. We will develop experiments which serve to gain insights into the relevant pore scale processes and that will be further used to develop mechanistic models to describe the system evolution.
Our aim is to conduct experiments at different scales using plug through column experiments (cm scale) and using innovative microfluidics experiments (µm scale, pore-scale). We will evaluate the consequences of mineral precipitation and dissolution in porous media on the evolution of the porosity and of the macroscopic transport properties of the media.
A microfluidic study of the physical and chemical mechanisms induced by CO2 injection in deep saline aquifers (Ph.D. Student: Mahdi Mansouri ; Supervisors: Sophie Roman & Mohamed Azaroual)
Carbon dioxide capture and storage (CCS) in deep saline aquifers is a promising mitigation technology to reduce CO2 emissions. The CO2 injection in deep geological structure induces multiphase reactive flows processes. The repartition of the non-wetting phase (CO2) in the pore network of permeable reservoirs and key trapping mechanisms are functions of the physical and chemical properties of both fluids (wetting and non-wetting) and the petrophysical of the targeted geological reservoir. A better understanding of two-phase flow mechanisms is the prerequisite for predicting fluid distributions and control/improve the injectivity of the wells. In addition, the injection of CO2 in saline aquifers will acidify the brine, thus increases its geochemical reactivity potentially changing the pore structure and the petrophysical properties of the reservoir.
The PhD project is based on a multiscale strategy using microfluidics experiments in order to improve our knowledge of the key mechanisms of CO2 injection and sequestration in deep saline aquifers, and to identify the relevant couplings between phenomena at different scales under various flow rate, temperature, pressure, wetting and salinity conditions. Microfluidics experiments will be carried out using the GLoC (Geological Lab on a Chip) concept. Microfluidics systems are transparent pore networks that allow direct and in situ visualizations (optical and spectroscopic technics) of pore scale and phase-interface mechanisms (i.e. fluid distributions, mixing between contrasted fluids, geochemical reactions, etc.). Microfluidics experiments will be associated with high-resolution imaging and image processing techniques in order to obtain quantitative data on pore scale mechanisms. The processing of the obtained results is the delicate step of the work allowing kinetic and interfacial properties parameter evaluation, as well as numerical modeling of two-phase flow and reactive transport.
Kinetics and mechanisms of anion exchange processes in nanocrystalline green rusts (Ph.D. Student: Myriam Agnel; Supervisors: Christophe Tournassat & Sylvain Grangeon)
A significant part of soil reactivity is due to layered materials such as clay minerals or oxides. Fougèrite is a layered double hydroxide discovered in a hydromorphic soil and first described by Trolard et al. (2007). This mineral is the naturally occurring form of green rusts, a corrosion product of iron pipes anteriorly described by Keller (1948). The minute size of Fougèrite leads to a large surface to volume ratio, and hence a large density of reactive border sites. This reactivity is reinforced by the lamellar structure, meaning that it is built of layers - charged positively due to isomorphic substitution and vacancies - separated by an interlayer space in which anion can be incorporated to compensate for the layer charge. This particular structure makes Fougèrite a major player in the control of (oxy)anions (e.g. Cl-, NO3-) cycling in hydromorphic soils. Fougèrite stability, and thus presence, in soil is largely controlled by redox conditions. Consequently, the presence of Fougèrite is controlled by external forcing in soil systems such as seasonal cycles or climatic changes. The quantification of the reactivity of Fougèrite is thus a key aspect in our understanding of present and future (bio)geochemical cycles of anionic compounds in soils.
The objective of this research project is to develop thermo-kinetic models of ion exchange on green rust surfaces calibrated with structural and chemical experimental data. To date, very few studies have focused on the link between crystal structure and reactivity of green rusts. A detailed study of the structure combined with ion exchange lab experiments and multi-scale numerical simulations are necessary to decipher mechanisms at work in this system.
Processus à l'échelle des pores régissant la localisation et le développement des biofilms dans un milieu poreux bimodal : effet sur la mobilité du Cr, Cu, As et Pb (Ph.D. Student: Chloé Caurel)
Tournassat, C., & Steefel, C.I. Reactive transport modeling of coupled processes in nanoporous media. Reviews in Mineralogy & Geochemistry, 85, 75-109. Open access
Krüger Y., Mercury L, Canizares A., Simon P. Metastable phase equilibria in the ice II stability field. A Raman study of synthetic high-density water inclusions in quartz. Physical Chemistry Chemical Physics, 21, 19554-19566. https://doi.org/10.1039/c9cp03647d
Hulin, C. & Mercury, L., 2019. Capillarity-driven supersolubility in dual-porosity systems. Geochimica et Cosmochimica Acta, 252, 144 - 158
Crabeck, O., Galley, R. J., Mercury, L., Delille, B., Tison, J. L., & Rysgaard, S. Evidence of freezing pressure in sea ice discrete brine inclusions and its impact on aqueous‐gaseous equilibrium. Journal of Geophysical Research: Oceans, 124, 1660-1678. Open access.
Jodry, C., Lopes, S. P., Fargier, Y., Sanchez, M., & Côte, P., 2019. 2D-ERT monitoring of soil moisture seasonal behaviour in a river levee: A case study. Journal of Applied Geophysics, 147, 140-151.
Tournassat, C. & Steefel, C.I., 2019. Modeling diffusion processes in the presence of a diffuse layer at charged mineral surfaces. A benchmark exercise. Computational Geosciences. (in Press)
Druhan, J. & Tournassat, C. Reactive transport in natural and engineered systems. Reviews in Mineralogy & Geochemistry, Volume 85.
Guignot, S., Lassin, A., Christov, C., Lach, A., André, L., & Henocq, P. Modeling the osmotic and activity coefficients of lanthanide nitrate aqueous solutions at 298.15 K from low molalities to supersaturation. Journal of Chemical & Engineering Data, 64, 345-359.
Nsir, K., Schäfer, G., di Chiara Roupert, R., & Mercury, L. Pore scale modelling of DNAPL migration in a water–saturated porous medium. Journal of contaminant hydrology, 215, 39-50.
Tiwari, D.; Mercury, L.; Dijkstra, M.; Chaudhary, H. & Hernández-Sánchez, J. F., 2018. Post-pinch-off relaxation of two-dimensional droplets in a Hele-Shaw cell Physical Review Fluids, 3, 124202
Ma, B.; Fernandez-Martinez, A.; Grangeon, S.; Tournassat, C.; Findling, N.; Carrero, S.; Tisserand, D.; Bureau, S.; Elkaïm, E.; Marini, C.; Aquilanti, G.; Koishi, A.; Marty, N. C. M. & Charlet, L., 2018. Selenite uptake by Ca--Al LDH: a description of intercalated anion coordination geometries Environmental science & technology, 52, 1624-1632
Soulaine, C., Roman, S., Kovscek, A., Tchelepi, H.A., 2018. Pore-scale modelling of multiphase reactive flow: application to mineral dissolution with production of CO2 Journal of Fluid Mechanics 855, 616–645.
Marty, N. C.; Lach, A.; Lerouge, C.; Grangeon, S.; Claret, F.; Fauchet, C.; Madé, B.; Lundy, M.; Lagroix, F.; Tournassat, C.; & Tremosa, J. , 2018. Weathering of an argillaceous rock in the presence of atmospheric conditions: A flow-through experiment and modelling study. Applied Geochemistry, 96, 252-263.
Lach, A., André, L., Guignot, S., Christov, C., Henocq, P., & Lassin, A., 2018. A Pitzer Parametrization To Predict Solution Properties and Salt Solubility in the H–Na–K–Ca–Mg–NO3–H2O System at 298.15 K. Journal of Chemical & Engineering Data, 63, 787-800.
Lassin, A.; André, L.; Lach, A.; Thadée, A.-L.; Cézac, P. & Serin, J.-P., 2018. Solution properties and salt-solution equilibria in the H-Li-Na-K-Ca-Mg-Cl-H 2 O system at 25° C: A new thermodynamic model based on Pitzer's equations Calphad, 61, 126-139
André, L.; Christov, C.; Lassin, A. & Azaroual, M., 2018 Thermodynamic model for solution behavior and solid-liquid equilibrium in Na-Al (III)-Fe (III)-Cr (III)-Cl-H2O system at 25° C Acta Scientifica Naturalis, 5, 6-16
Zhang, C.; Liu, X.; Tinnacher, R. M. & Tournassat, C., 2018 Mechanistic understanding of uranyl ion complexation on montmorillonite edges: A combined first-principles molecular dynamics-surface complexation modeling approach Environmental science & technology, 52, 8501-8509
Orucoglu, E., Tournassat, C., Robinet, J.-C., Madé, B. & Lundy, M., 2018 From experimental variability to the sorption related retention parameters necessary for performance assessment models for nuclear waste disposal systems: The example of Pb adsorption on clay minerals Applied Clay Science, 163, 20-32
Debure, M., Tournassat, C., Lerouge, C., Madé, B., Robinet, J. C., Fernández, A. M., & Grangeon, S., 2018. Retention of arsenic, chromium and boron on an outcropping clay-rich rock formation (the Tégulines Clay, eastern France). Science of The Total Environment, 642, 216-229.
Marty, N. C., Grangeon, S., Elkaïm, E., Tournassat, C., Fauchet, C., & Claret, F., 2018. Thermodynamic and crystallographic model for anion uptake by hydrated calcium aluminate (AFm): an example of molybdenum. Scientific reports, 8, 7943.
Claret, F., Grangeon, S., Loschetter, A., Tournassat, C., De Nolf, W., Harker, N., Boulahya, F., Gaboreau, S., Linard, Y., Bourbon, X., others, 2018. Deciphering mineralogical changes and carbonation development during hydration and ageing of a consolidated ternary blended cement paste. IUCrJ 5.
Lerouge, C., Robinet, J.-C., Debure, M., Tournassat, C., Bouchet, A., Fernández, A.M., Flehoc, C., Guerrot, C., Kars, M., Lagroix, F., Landrein, P., Madé, B., Negrel, P., Wille, G., Claret, F., 2018. A deep alteration and oxidation profile in a shallow clay aquitard: example of the Tégulines Clay, East Paris Basin, France. Geofluids. Article ID 1606753.
Tournassat, C., Tinnacher, R.M., Grangeon, S., Davis, J.A., 2018. Modeling uranium (VI) adsorption onto montmorillonite under varying carbonate concentrations: A surface complexation model accounting for the spillover effect on surface potential. Geochimica et Cosmochimica Acta 220, 291–308.
Claret, F.; Marty, N. & Tournassat, C. Modeling the long-term stability of multi-barrier systems for nuclear waste disposal in geological clay formations Reactive Transport Modeling, Xiao, Y.; Whitaker, F. & Xu, T. (Eds.), John Wiley & Sons, 2018, page 395
Binet, S., Joigneaux, E., Pauwels, H., Albéric, P., Fléhoc, C., Bruand, A., 2017. Water exchange, mixing and transient storage between a saturated karstic conduit and the surrounding aquifer: groundwater flow modeling and inputs from stable water isotopes. Journal of Hydrology 544, 278–289.
Bourg, I.C., Lee, S.S., Fenter, P., Tournassat, C., 2017. Stern Layer Structure and Energetics at Mica–Water Interfaces. The Journal of Physical Chemistry C 121, 9402–9412.
Chalhoub, M., Bernier, M., Coquet, Y., Philippe, M., 2017. A simple heat and moisture transfer model to predict ground temperature for shallow ground heat exchangers. Renewable Energy 103, 295–307.
Gailhanou, H., Lerouge, C., Debure, M., Gaboreau, S., Gaucher, E.C., Grangeon, S., Grenèche, J.-M., Kars, M., Madé, B., Marty, N.C.M., Warmont, F., Tournassat, C., 2017. Effects of a thermal perturbation on mineralogy and pore water composition in a clay-rock: an experimental and modeling study. Geochimica et Cosmochimica Acta 197, 193–214.
Grangeon, S., Fernandez-Martinez, A., Claret, F., Marty, N., Tournassat, C., Warmont, F., Gloter, A., 2017a. In-situ determination of the kinetics and mechanisms of nickel adsorption by nanocrystalline vernadite. Chemical Geology 459, 24–31.
Grangeon, S., Warmont, F., Tournassat, C., Lanson, B., Lanson, M., Elkam, E., Claret, F., 2017b. Nucleation and growth of feitknechtite from nanocrystalline vernadite precursor. European Journal of Mineralogy 29, 767–776.
Ma, B., Fernandez-Martinez, A., Grangeon, S., Tournassat, C., Findling, N., Claret, F., Koishi, A., Marty, N.C.M., Tisserand, D., Bureau, S., others, 2017. Evidence of Multiple Sorption Modes in Layered Double Hydroxides Using Mo As Structural Probe. Environmental Science & Technology 51, 5531–5540.
Hulin, C., Mercury, L., Simon, P., Shmulovich, K.I., 2017. Mechanical weakening of massive quartz due to in-pore water tension. In: Poromechanics VI. Proceedings of the Sixth Biot Conference on Poromechanics, pp. 517–525.
Bergonzi, I., Mercury, L., Simon, P., Jamme, F., Shmulovich, K., 2016. Oversolubility in the microvicinity of solid–solution interfaces. Physical Chemistry Chemical Physics 18, 14874–14885.
Dixit, C., Bernard, M.-L., Sanjuan, B., André, L., Gaspard, S., 2016. Experimental study on the kinetics of silica polymerization during cooling of the Bouillante geothermal fluid (Guadeloupe, French West Indies). Chemical Geology 442, 97–112.
Filipovi, V., Cambier, P., Filipovi, L., Coquet, Y., Pot, V., Bodineau, G., Jaulin, A., Mercier, V., Houot, S., Benoit, P., 2016a. Modeling copper and cadmium mobility in an albeluvisol amended with urban waste composts. Vadose zone journal 15.
Filipovi, V., Coquet, Y., Pot, V., Matijevi, L., Cambier, P., Houot, S., Benoit, P., 2016b. Numerical simulations of isoproturon transport in conventional soil cultivation with compost obtained by urban biological waste recycling. Hrvatske vode 24, 19–28.
Guégan, R., Sueyoshi, K., Anraku, S., Yamamoto, S., Miyamoto, N., 2016. Sandwich organization of non-ionic surfactant liquid crystalline phases as induced by large inorganic K 4 Nb 6 O 17 nanosheets. Chemical Communications 52, 1594–1597.
Lassin, A., Marty, N.C., Gailhanou, H., Henry, B., Trémosa, J., Lerouge, C., Madé, B., Altmann, S., Gaucher, E.C., 2016. Equilibrium partial pressure of CO 2 in Callovian–Oxfordian argillite as a function of relative humidity: Experiments and modelling. Geochimica et Cosmochimica Acta 186, 91–104.
Léger, E., Saintenoy, A., Tucholka, P., Coquet, Y., 2016. Hydrodynamic parameters of a sandy soil determined by ground-penetrating radar monitoring of porchet infiltrations. IEEE Journal of Selected Topics in Applied Earth Observations and Remote Sensing 9, 188–200.
Manfredi, G., Rouet, J.-L., Miller, B., Shiozawa, Y., 2016. Cosmology in one dimension: Vlasov dynamics. Physical Review E 93, 042211.
Mercury, L., Shmulovich, K.I., Bergonzi, I., Canizarès, A., Simon, P., 2016. Growing negative pressure in dissolved solutes: Raman monitoring of solvent-pulling effect. The Journal of Physical Chemistry C 120, 7697–7704.
Saheb, M., Chabas, A., Mertz, J.-D., Colas, E., Rozenbaum, O., Sizun, J.-P., Nowak, S., Gentaz, L., Verney-Carron, A., 2016. Weathering of limestone after several decades in an urban environment. Corrosion Science 111, 742–752.
Tournassat, C., Bourg, I.C., Holmboe, M., Sposito, G., Steefel, C.I., 2016a. Molecular dynamics simulations of anion exclusion in clay interlayer nanopores. Clays and Clay Minerals 64, 374–388.
Tournassat, C., Davis, J.A., Chiaberge, C., Grangeon, S., Bourg, I.C., 2016b. Modeling the acid–base properties of montmorillonite edge surfaces. Environmental Science & Technology 50, 13436–13445.