LES Publication List (since 2018)

  • Dan Miron G, Kulik DA, Lothenbach B
    Incremental parameterisation of cash+ sublattice solid solution model against recent data for Na, K, and Al uptake in C-S-H
    In: Pichler BLA, McDonald PJ, Lothenbach B, Scrivener K, Bortolotti V, Ben Haha M, eds. ERICA CASH II final conference. Wien: Technische Universität Wien; 2021:53-54.
    DORA PSI
  • Geng G, Barbotin S, Shakoorioskooie M, Shi Z, Leemann A, Sanchez DF, et al.
    An in-situ 3D micro-XRD investigation of water uptake by alkali-silica-reaction (ASR) product
    Cement and Concrete Research. 2021; 141: 106331 (8 pp.). https://doi.org/10.1016/j.cemconres.2020.106331
    DORA PSI
  • Krattiger N, Lothenbach B, Churakov SV
    Sorption and electrochemical properties of ASR products and C-S-H: a comparative modelling study
    In: Pichler BLA, McDonald PJ, Lothenbach B, Scrivener K, Bortolotti V, Ben Haha M, eds. ERICA CASH II final conference. Wien: Technische Universität Wien; 2021:69-70.
    DORA PSI
  • Ma B, Fernandez-Martinez A, Mancini A, Lothenbach B
    Spectroscopic investigations on structural incorporation pathways of FeIII into zeolite frameworks in cement-relevant environments
    Cement and Concrete Research. 2021; 140: 106304 (14 pp.). https://doi.org/10.1016/j.cemconres.2020.106304
    DORA PSI
  • Mancini A, Lothenbach B, Geng G, Grolimund D, Sanchez DF, Fakra SC, et al.
    Iron speciation in blast furnace slag cements
    Cement and Concrete Research. 2021; 140: 106287 (18 pp.). https://doi.org/10.1016/j.cemconres.2020.106287
    DORA PSI
  • Patel RA, Churakov SV, Prasianakis NI
    A multi-level pore scale reactive transport model for the investigation of combined leaching and carbonation of cement paste
    Cement and Concrete Composites. 2021; 115: 103831 (18 pp.). https://doi.org/10.1016/j.cemconcomp.2020.103831
    DORA PSI
  • Schliemann R, Churakov SV
    Atomic scale mechanism of clay minerals dissolution revealed by ab initio simulations
    Geochimica et Cosmochimica Acta. 2021; 293: 438-460. https://doi.org/10.1016/j.gca.2020.10.026
    DORA PSI
  • Altmaier M, Lothenbach B, Metz V, Wieland E
    Preface / special issue "Geochemistry research for cement-based materials in nuclear waste disposal applications"
    Applied Geochemistry. 2020; 123: 104701 (3 pp.). https://doi.org/10.1016/j.apgeochem.2020.104701
    DORA PSI
  • Ayoub A, Pfingsten W, Podofillini L, Sansavini G
    Uncertainty and sensitivity analysis of the chemistry of cesium sorption in deep geological repositories
    Applied Geochemistry. 2020; 117: 104607 (12 pp.). https://doi.org/10.1016/j.apgeochem.2020.104607
    DORA PSI
  • Bae S, Jee H, Suh H, Kanematsu M, Shiro A, Machida A, et al.
    Analysis of atomistic structural deformation characteristics of calcium silicate hydrate in 53-year-old tricalcium silicate paste using atomic pair distribution function
    Construction and Building Materials. 2020; 237: 117714 (10 pp.). https://doi.org/10.1016/j.conbuildmat.2019.117714
    DORA PSI
  • Bonnail E, Cruz-Hernández P, Galleguillos S, Izquierdo T, Abad M
    La contaminación metálica en la bahía de Chañaral (norte de Chile): retrospección, prospección y proyección
    Geogaceta. 2020; 67: 59-62. https://sge.usal.es/archivos/geogacetas/geo67/Geo67_p59_62.pdf.
    DORA PSI
  • Cametti G, Churakov SV
    Crystal structure of Ag-exchanged levyne intergrown with erionite: single-crystal X-ray diffraction and Molecular Dynamics simulations
    American Mineralogist. 2020; 105(11): 1631-1638. https://doi.org/10.2138/am-2020-7500
    DORA PSI
  • Cametti G, Scheinost AC, Churakov SV
    Structural evolution of Ag-LEV zeolite upon heating: an in situ single-crystal X-ray diffraction (SC-XRD) and X-ray absorption spectroscopy (XAS) study
    ACS Omega. 2020; 5(49): 31774-31783. https://doi.org/10.1021/acsomega.0c04455
    DORA PSI
  • Churakov SV, Hummel W, Marques Fernandes M
    Fundamental research on radiochemistry of geological nuclear waste disposal
    Chimia. 2020; 74(12): 1000-1009. https://doi.org/10.2533/CHIMIA.2020.1000
    DORA PSI
  • Curti E, Kulik DA
    Oxygen potential calculations for conventional and Cr-doped UO2 fuels based on solid solution thermodynamics
    Journal of Nuclear Materials. 2020; 534: 152140 (18 pp.). https://doi.org/10.1016/j.jnucmat.2020.152140
    DORA PSI
  • Damiani LH, Kosakowski G, Glaus MA, Churakov SV
    A framework for reactive transport modeling using FEniCS-Reaktoro: governing equations and benchmarking results
    Computational Geosciences. 2020; 24: 1071-1085. https://doi.org/10.1007/s10596-019-09919-3
    DORA PSI
  • Di Lorenzo F, Cametti G, Vanhecke D, Churakov SV
    The role of interfaces in controlling Pb2+ removal by calcium carbonate minerals
    Crystal Growth and Design. 2020; 20(9): 6157-6169. https://doi.org/10.1021/acs.cgd.0c00906
    DORA PSI
  • Eichinger F, Gimmi T, Möri A, Rüedi J
    Profiles of chloride in matrix porewater as natural tracer for matrix diffusion in crystalline rocks
    Applied Geochemistry. 2020; 118: 104635 (12 pp.). https://doi.org/10.1016/j.apgeochem.2020.104635
    DORA PSI
  • Fazeli H, Masoudi M, Patel RA, Aagaard P, Hellevang H
    Pore-scale modeling of nucleation and growth in porous media
    ACS Earth and Space Chemistry. 2020; 4(2): 249-260. https://doi.org/10.1021/acsearthspacechem.9b00290
    DORA PSI
  • Geng G, Shi Z, Leemann A, Borca C, Huthwelker T, Glazyrin K, et al.
    Atomistic structure of alkali-silica reaction products refined from X-ray diffraction and micro X-ray absorption data
    Cement and Concrete Research. 2020; 129: 105958 (11 pp.). https://doi.org/10.1016/j.cemconres.2019.105958
    DORA PSI
  • Geng G, Shi Z, Leemann A, Glazyrin K, Kleppe A, Daisenberger D, et al.
    Mechanical behavior and phase change of alkali-silica reaction products under hydrostatic compression
    Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2020; 76(4): 674-682. https://doi.org/10.1107/S205252062000846X
    DORA PSI
  • Glaus MA, Frick S, Van Loon LR
    A coherent approach for cation surface diffusion in clay minerals and cation sorption models: diffusion of Cs+ and Eu3+ in compacted illite as case examples
    Geochimica et Cosmochimica Acta. 2020; 274: 79-96. https://doi.org/10.1016/j.gca.2020.01.054
    DORA PSI
  • Grambow B, López-García M, Olmeda J, Grivé M, Marty NCM, Grangeon S, et al.
    Retention and diffusion of radioactive and toxic species on cementitious systems: main outcome of the CEBAMA project
    Applied Geochemistry. 2020; 112: 104480 (14 pp.). https://doi.org/10.1016/j.apgeochem.2019.104480
    DORA PSI
  • Guillemot T, Salazar G, Cvetković BZ, Kunz D, Szidat S, Wieland E
    Determination of ultra-low concentrations of gaseous 14C-bearing hydrocarbons produced during corrosion of irradiated steel using accelerator mass spectrometry
    Analyst. 2020. https://doi.org/10.1039/D0AN01517B
    DORA PSI
  • Guillemot T, Cvetković BZ, Kunz D, Wieland E
    Processes leading to reduced and oxidised carbon compounds during corrosion of zero-valent iron in alkaline anoxic conditions
    Chemosphere. 2020; 250: 126230 (8 pp.). https://doi.org/10.1016/j.chemosphere.2020.126230
    DORA PSI
  • Idiart A, Laviña M, Kosakowski G, Cochepin B, Meeussen JCL, Samper J, et al.
    Reactive transport modelling of a low-pH concrete / clay interface
    Applied Geochemistry. 2020; 115: 104562 (16 pp.). https://doi.org/10.1016/j.apgeochem.2020.104562
    DORA PSI
  • Jaquenoud M, Elam WT, Grundl T, Gimmi T, Jakob A, Schefer S, et al.
    In-situ X-ray fluorescence to investigate iodide diffusion in opalinus clay: demonstration of a novel experimental approach
    Chemosphere. 2020. https://doi.org/10.1016/j.chemosphere.2020.128674
    DORA PSI
  • Kéri A, Dähn R, Marques Fernandes M, Scheinost AC, Krack M, Churakov SV
    Iron adsorption on clays inferred from atomistic simulations and X-ray absorption spectroscopy
    Environmental Science and Technology. 2020; 54(19): 11886-11893. https://doi.org/10.1021/acs.est.9b07962
    DORA PSI
  • Leal AMM, Kyas S, Kulik DA, Saar MO
    Accelerating reactive transport modeling: on-demand machine learning algorithm for chemical equilibrium calculations
    Transport in Porous Media. 2020; 133: 161-204. https://doi.org/10.1007/s11242-020-01412-1
    DORA PSI
  • Li Q, Wang Y, Geng G, Chen H, Hou P, Cheng X, et al.
    Microstructural study of hydration of C3S in the presence of calcium nitrate using scanning transmission X-ray microscopy (STXM)
    Journal of Nanomaterials. 2020; 2020: 8419130 (9 pp.). https://doi.org/10.1155/2020/8419130
    DORA PSI
  • Luraschi P, Gimmi T, Van Loon LR, Shafizadeh A, Churakov SV
    Evolution of HTO and 36Cl- diffusion through a reacting cement-clay interface (OPC paste-Na montmorillonite) over a time of six years
    Applied Geochemistry. 2020; 119: 104581 (13 pp.). https://doi.org/10.1016/j.apgeochem.2020.104581
    DORA PSI
  • Mancini A, Wieland E, Geng G, Lothenbach B, Wehrli B, Dähn R
    Fe(II) interaction with cement phases: method development, wet chemical studies and X-ray absorption spectroscopy
    Journal of Colloid and Interface Science. 2020. https://doi.org/10.1016/j.jcis.2020.11.085
    DORA PSI
  • Miron GD, Kulik DA, Thoenen T
    Generating isocoulombic reactions as a tool for systematic evaluation of temperature trends of thermodynamic properties: application to aquocomplexes of lanthanides and actinides
    Geochimica et Cosmochimica Acta. 2020; 286: 119-142. https://doi.org/10.1016/j.gca.2020.07.020
    DORA PSI
  • Molins S, Soulaine C, Prasianakis NI, Abbasi A, Poncet P, Ladd AJC, et al.
    Simulation of mineral dissolution at the pore scale with evolving fluid-solid interfaces: review of approaches and benchmark problem set
    Computational Geosciences. 2020. https://doi.org/10.1007/s10596-019-09903-x
    DORA PSI
  • Nedyalkova L, Lothenbach B, Geng G, Mäder U, Tits J
    Uptake of iodide by calcium aluminate phases (AFm phases)
    Applied Geochemistry. 2020; 116: 104559 (13 pp.). https://doi.org/10.1016/j.apgeochem.2020.104559
    DORA PSI
  • Poonoosamy J, Klinkenberg M, Deissmann G, Brandt F, Bosbach D, Mäder U, et al.
    Effects of solution supersaturation on barite precipitation in porous media and consequences on permeability: experiments and modelling
    Geochimica et Cosmochimica Acta. 2020; 270: 43-60. https://doi.org/10.1016/j.gca.2019.11.018
    DORA PSI
  • Prasianakis NI, Haller R, Mahrous M, Poonoosamy J, Pfingsten W, Churakov SV
    Neural network based process coupling and parameter upscaling in reactive transport simulations
    Geochimica et Cosmochimica Acta. 2020. https://doi.org/10.1016/j.gca.2020.07.019
    DORA PSI
  • Shafizadeh A, Gimmi T, Van Loon LR, Kaestner AP, Mäder UK, Churakov SV
    Time-resolved porosity changes at cement-clay interfaces derived from neutron imaging
    Cement and Concrete Research. 2020; 127: 105924 (11 pp.). https://doi.org/10.1016/j.cemconres.2019.105924
    DORA PSI
  • Tournassat C, Steefel CI, Gimmi T
    Solving the Nernst-Planck equation in heterogeneous porous media with finite volume methods: averaging approaches at interfaces
    Water Resources Research. 2020; 56(3): e2019WR026832 (10 pp.). https://doi.org/10.1029/2019WR026832
    DORA PSI
  • Vespa M, Borca C, Huthwelker T, Lothenbach B, Dähn R, Wieland E
    Structural characterisation of magnesium (sodium) aluminium silicate hydrate (M-(N)-A-S-H) phases by X-ray absorption near-edge spectroscopy
    Applied Geochemistry. 2020; 123: 104750 (8 pp.). https://doi.org/10.1016/j.apgeochem.2020.104750
    DORA PSI
  • Wick S, Baeyens B, Marques Fernandes M, Göttlicher J, Fischer M, Pfenninger N, et al.
    Thallium sorption and speciation in soils: role of micaceous clay minerals and manganese oxides
    Geochimica et Cosmochimica Acta. 2020; 288: 83-100. https://doi.org/10.1016/j.gca.2020.07.037
    DORA PSI
  • Wieland E, Kosakowski G, Lothenbach B, Kulik DA
    Geochemical modelling of the effect of waste degradation processes on the long-term performance of waste forms
    Applied Geochemistry. 2020; 115: 104539 (15 pp.). https://doi.org/10.1016/j.apgeochem.2020.104539
    DORA PSI
  • Wielinski J, Femi Marafatto F, Gogos A, Scheidegger A, Voegelin A, Müller CR, et al.
    Synchrotron hard X-ray chemical imaging of trace element speciation in heterogeneous samples: development of criteria for uncertainty analysis
    Journal of Analytical Atomic Spectrometry. 2020; 35(3): 567-579. https://doi.org/10.1039/C9JA00394K
    DORA PSI
  • Yang G, Prasianakis NI, Churakov SV
    Comparative modeling of ions and solvent properties in Ca-Na montmorillonite by atomistic simulations and fluid density functional theory
    Clays and Clay Minerals. 2020; 68(2): 100-114. https://doi.org/10.1007/s42860-019-00058-5
    DORA PSI
  • Cametti G, Scheinost AC, Giordani M, Churakov SV
    Framework modifications and dehydration path of a Ag+-modified zeolite with STI framework type
    Journal of Physical Chemistry C. 2019; 123(22): 13651-13663. https://doi.org/10.1021/acs.jpcc.9b01976
    DORA PSI
  • Cametti G, Scheinost AC, Churakov SV
    Structural modifications and thermal stability of Cd2+-exchanged stellerite, a zeolite with STI framework type
    Journal of Physical Chemistry C. 2019; 123(41): 25236-25245. https://doi.org/10.1021/acs.jpcc.9b07297
    DORA PSI
  • Curti E, Xto J, Borca CN, Henzler K, Huthwelker T, Prasianakis NI
    Modelling Ra-bearing baryte nucleation/precipitation kinetics at the pore scale: application to radioactive waste disposal
    European Journal of Mineralogy. 2019; 31(2): 247-262. https://doi.org/10.1127/ejm/2019/0031-2818
    DORA PSI
  • Di Lorenzo F, Ruiz-Agudo C, Churakov SV
    The key effects of polymorphism during PbII uptake by calcite and aragonite
    CrystEngComm. 2019; 21(41): 6145-6155. https://doi.org/10.1039/C9CE01040H
    DORA PSI
  • Fazeli H, Patel RA, Ellis BR, Hellevang H
    Three-dimensional pore-scale modeling of fracture evolution in heterogeneous carbonate caprock subjected to CO2-enriched brine
    Environmental Science and Technology. 2019; 53(8): 4630-4639. https://doi.org/10.1021/acs.est.8b05653
    DORA PSI
  • Geng G, Li J, Zhang W, Yu Y-S, Shapiro DA, Monteiro PJM
    The hydration of β- and α′H-dicalcium silicates: an X-ray spectromicroscopic study
    ACS Sustainable Chemistry and Engineering. 2019; 7(2): 2316-2326. https://doi.org/10.1021/acssuschemeng.8b05060
    DORA PSI
  • Gimmi T, Churakov SV
    Water retention and diffusion in unsaturated clays: connecting atomistic and pore scale simulations
    Applied Clay Science. 2019; 175: 169-183. https://doi.org/10.1016/j.clay.2019.03.035
    DORA PSI
  • Giordani M, Cametti G, Di Lorenzo F, Churakov SV
    Real-time observation of fibrous zeolites reactivity in contact with simulated lung fluids (SLFs) obtained by atomic force microscope (AFM)
    Minerals. 2019; 9(2): 83 (23 pp.). https://doi.org/10.3390/min9020083
    DORA PSI
  • Guillemot T, Wieland E, Kunz D, Tits J, Salazar G, Szidat S
    Corrosion of irradiated steel in cementitious environment: speciation of carbon-14
    Presented at: 5th International workshop on mechanisms and modelling of waste / cement interaction; March 25-27, 2019; Karlsruhe, Germany.
    DORA PSI
  • Guillemot T, Stockhecke M, Bechtel A, Ladd SN, Nelson DB, Schubert CJ
    Paleoenvironmental and paleoclimatic variations around Lake Van (Eastern Turkey) recorded by sedimentary source specific biomarkers 250–130 ka (MIS7 and MIS6)
    Quaternary Science Reviews. 2019; 225: 105997 (10 pp.). https://doi.org/10.1016/j.quascirev.2019.105997
    DORA PSI
  • Guillemot T, Wieland E, Kunz D, Cvetković B
    Understanding the carbon speciation during iron corrosion in alkaline anoxic conditions for safety assessment of radioactive waste repositories
    Presented at: 7th international workshop on long-term prediction of corrosion damage in nuclear waste systems (LTC 2019); November 19-21, 2019; Nancy, France.
    DORA PSI
  • Hummel W, Filella M, Rowland D
    Where to find equilibrium constants?
    Science of the Total Environment. 2019; 692: 49-59. https://doi.org/10.1016/j.scitotenv.2019.07.161
    DORA PSI
  • Jacques D, Dauzères A, Dejssmann G, Govaerts J, Holt E, Kosakowski G, et al.
    EURAD ACED. Assessment of chemical evolution of ILW and HLW disposal cells
    Presented at: 9th European commission conference on EURATOM research and training in radioactive waste management (EURADWASTE '19); June 4-7, 2019; Pitesti, Romania.
    DORA PSI
  • Jenni A, Wersin P, Thoenen T, Baeyens B, Ferrari A, Gimmi T, et al.
    Bentonite backfill performance in a high-level waste repository: a geochemical perspective
    Wettingen: National Cooperative for the Disposal of Radioactive Waste (Nagra); 2019. Nagra: technical report: NTB 19-03.
    DORA PSI
  • Kosakowski G, Lothenbach B
    Influence of temperature pulse on a cementitious near field
    Presented at: EGU general assembly 2019; April 7-12, 2019; Vienna, Austria.
    DORA PSI
  • Krejci P, Gimmi T, Van Loon L
    Modelling diffusion of sorbing cations in Opalinus Clay
    Presented at: Goldschmidt; August 18-23, 2019; Barcelona.
    DORA PSI
  • Kéri A, Dähn R, Krack M, Churakov SV
    Characterization of structural iron in smectites — an ab initio based X-ray absorption spectroscopy study
    Environmental Science and Technology. 2019; 53(12): 6877-6886. https://doi.org/10.1021/acs.est.8b06952
    DORA PSI
  • Kéri AG
    Mechanism of metal uptake by clay minerals ― X-ray spectroscopy and molecular modelling study
    2019.
    DORA PSI
  • Li J, Geng G, Myers R, Yu Y-S, Shapiro D, Carraro C, et al.
    The chemistry and structure of calcium (alumino) silicate hydrate: a study by XANES, ptychographic imaging, and wide- and small-angle scattering
    Cement and Concrete Research. 2019; 115: 367-378. https://doi.org/10.1016/j.cemconres.2018.09.008
    DORA PSI
  • Liu X, Vinograd VL, Nichenko S, Kulik DA, Lu X, Winkler B
    Emulation of short-range ordering within the compound energy formalism: application to the calcite-magnesite solid solution
    Calphad. 2019; 64: 115-125. https://doi.org/10.1016/j.calphad.2018.11.012
    DORA PSI
  • Liu L, Sun C, Geng G, Feng P, Li J, Dähn R
    Influence of decalcification on structural and mechanical properties of synthetic calcium silicate hydrate (C-S-H)
    Cement and Concrete Research. 2019; 123: 105793 (8 pp.). https://doi.org/10.1016/j.cemconres.2019.105793
    DORA PSI
  • Lothenbach B, Kulik DA, Matschei T, Balonis M, Baquerizo L, Dilnesa B, et al.
    Cemdata18: a chemical thermodynamic database for hydrated Portland cements and alkali-activated materials
    Cement and Concrete Research. 2019; 115: 472-506. https://doi.org/10.1016/j.cemconres.2018.04.018
    DORA PSI
  • Mancini A, Wieland E, Lothenbach B, Dähn R, Wehrli B
    Fe in GGBFS: new insights from laboratory experiments and synchrotron-based investigations
    In: Gemrich J, ed. ICCC Prague 2019 - 15th international congress on the chemistry of cement. Vol. 2. Proceedings of the 15th international congress on the chemistry of cement (ICCC 2019). Prague: Research Institute of Binding Materials Prague; 2019:(6 pp.).
    DORA PSI
  • Mancini A, Wieland E, Lothenbach B, Dähn R, Wehrli B
    Fe in GGBFS: new insights from laboratory experiments and synchrotron-based investigations
    Presented at: 15th International congress on the chemistry of cement (ICCC 2019); September 16-20, 2019; Prague, Czech Republic.
    DORA PSI
  • Mancini A, Wieland E, Geng G, Dähn R, Skibsted J, Wehrli B, et al.
    Fe(III) uptake by calcium silicate hydrates
    Applied Geochemistry. 2019; 113: 104460 (15 pp.). https://doi.org/10.1016/j.apgeochem.2019.104460
    DORA PSI
  • Marques Fernandes M, Baeyens B
    Cation exchange and surface complexation of lead on montmorillonite and illite including competitive adsorption effects
    Applied Geochemistry. 2019; 100: 190-202. https://doi.org/10.1016/j.apgeochem.2018.11.005
    DORA PSI
  • Miron GD, Leal AMM, Yapparova A
    Thermodynamic properties of aqueous species calculated using the HKF model: How do different thermodynamic and electrostatic models for solvent water affect calculated aqueous properties?
    Geofluids. 2019; 2019: 5750390 (24 pp.). https://doi.org/10.1155/2019/5750390
    DORA PSI
  • Monteiro PJM, Geng G, Marchon D, Li J, Alapati P, Kurtis KE, et al.
    Advances in characterizing and understanding the microstructure of cementitious materials
    Cement and Concrete Research. 2019; 124: 105806 (29 pp.). https://doi.org/10.1016/j.cemconres.2019.105806
    DORA PSI
  • Nedyalkova L, Lothenbach B, Tits J, Wieland E, Mäder U
    Effect of redox conditions on sulfur and selenium binding in AFm phases
    In: Altmaier M, Montoya V, Duro L, Valls A, eds. Proceedings of the second workshop of the Horizon 2020 CEBAMA Project. Vol. 7752. KIT scientific reports. Karlsruhe: KIT Scientific Publishing; 2019:219-227. https://doi.org/10.5445/KSP/1000084618
    DORA PSI
  • Nedyalkova L, Lothenbach B, Renaudin G, Mäder U, Tits J
    Effect of redox conditions on the structure and solubility of sulfur- and selenium-AFm phases
    Cement and Concrete Research. 2019; 123: 105803 (14 pp.). https://doi.org/10.1016/j.cemconres.2019.105803
    DORA PSI
  • Nedyalkova L, Lothenbach B, Wieland E, Mäder U, Tits J
    Iodine uptake by AFm phases
    Presented at: 5th international workshop on mechanisms and modelling of waste / cement interaction; March 25-27, 2019; Karlsruhe, Germany.
    DORA PSI
  • Phung QT, Seetharam S, Perko J, Maes N, Jacques D, Liu S, et al.
    Long-term performance of cementitious materials used in nuclear waste disposal - a case study at SCK•CEN
    In: Caspeele R, Taerwe L, Frangopol DM, eds. Life-cycle analysis and assessment in civil engineering: towards an integrated vision. Life-cycle of civil engineering systems. sine loco: Taylor & Francis; 2019:619-627.
    DORA PSI
  • Poonoosamy J, Westerwalbesloh C, Deissmann G, Mahrous M, Curti E, Churakov SV, et al.
    A microfluidic experiment and pore scale modelling diagnostics for assessing mineral precipitation and dissolution in confined spaces
    Chemical Geology. 2019; 528: 119264 (16 pp.). https://doi.org/10.1016/j.chemgeo.2019.07.039
    DORA PSI
  • Poonoosamy J, Deissmann G, Mahrous M, Curti E, Churakov S, Klinkenberg M, et al.
    A microfluidic experiment and pore scale modelling for assessing mineral precipitation and dissolution in confined spaces
    Presented at: Goldschmidt 2019; August 18-23, 2019; Barcelona, Spain.
    DORA PSI
  • Safi MA, Mantzaras J, Prasianakis NI, Lamibrac A, Büchi FN
    A pore-level direct numerical investigation of water evaporation characteristics under air and hydrogen in the gas diffusion layers of polymer electrolyte fuel cells
    International Journal of Heat and Mass Transfer. 2019; 129: 1250-1262. https://doi.org/10.1016/j.ijheatmasstransfer.2018.10.042
    DORA PSI
  • Shi Z, Geng G, Leemann A, Lothenbach B
    Synthesis, characterization, and water uptake property of alkali-silica reaction products
    Cement and Concrete Research. 2019; 121: 58-71. https://doi.org/10.1016/j.cemconres.2019.04.009
    DORA PSI
  • Soler JM, Steefel CI, Gimmi T, Leupin OX, Cloet V
    Modeling the ionic strength effect on diffusion in clay. The DR-A experiment at Mont Terri
    ACS Earth and Space Chemistry. 2019; 3(3): 442-451. https://doi.org/10.1021/acsearthspacechem.8b00192
    DORA PSI
  • Tits J, Wieland E
    Formate and acetate stability under repository relevant conditions: what can we learn from the literature?
    Presented at: 5th International workshop on mechanisms and modelling of waste / cement interaction; March 25-27, 2019; Karlsruhe, Germany.
    DORA PSI
  • Yang Y, Patel RA, Churakov SV, Prasianakis NI, Kosakowski G, Wang M
    Multiscale modeling of ion diffusion in cement paste: electrical double layer effects
    Cement and Concrete Composites. 2019; 96: 55-65. https://doi.org/10.1016/j.cemconcomp.2018.11.008
    DORA PSI
  • Yapparova A, Miron GD, Kulik DA, Kosakowski G, Driesner T
    An advanced reactive transport simulation scheme for hydrothermal systems modelling
    Geothermics. 2019; 78: 138-153. https://doi.org/10.1016/j.geothermics.2018.12.003
    DORA PSI
  • Zhou Y, Orozco CA, Duque-Redondo E, Manzano H, Geng G, Feng P, et al.
    Modification of poly(ethylene glycol) on the microstructure and mechanical properties of calcium silicate hydrates
    Cement and Concrete Research. 2019; 115: 20-30. https://doi.org/10.1016/j.cemconres.2018.10.001
    DORA PSI
  • Baeyens B, Marques Fernandes M
    Adsorption of heavy metals including radionuclides
    In: Schoonheydt R, Johnston CT, Bergaya F, eds. Surface and interface chemistry of clay minerals. Developments in clay science. Amsterdam: Elsevier; 2018:125-172. https://doi.org/10.1016/B978-0-08-102432-4.00005-6
    DORA PSI
  • Bestel M, Glaus MA, Frick S, Gimmi T, Juranyi F, Van Loon LR, et al.
    Combined tracer through-diffusion of HTO and 22Na through Na-montmorillonite with different bulk dry densities
    Applied Geochemistry. 2018; 93: 158-166. https://doi.org/10.1016/j.apgeochem.2018.04.008
    DORA PSI
  • Chen Y, Glaus MA, Van Loon LR, Mäder U
    Transport behaviour of low molecular weight organic compounds in multi-mineral clay systems. A comparison between measured and predicted values
    Applied Clay Science. 2018; 165: 247-256. https://doi.org/10.1016/j.clay.2018.08.004
    DORA PSI
  • Chen Y, Glaus MA, Van Loon LR, Mäder U
    Transport of low molecular weight organic compounds in compacted illite and kaolinite
    Chemosphere. 2018; 198: 226-237. https://doi.org/10.1016/j.chemosphere.2018.01.137
    DORA PSI
  • Churakov SV, Liu X
    Quantum-chemical modelling of clay mineral surfaces and clay mineral-surface-adsorbate interactions
    In: Schoonheydt R, Johnston CT, Bergaya F, eds. Surface and interface chemistry of clay minerals. Developments in clay science. Amsterdam: Elsevier; 2018:49-87. https://doi.org/10.1016/B978-0-08-102432-4.00003-2
    DORA PSI
  • Churakov SV, Prasianakis NI
    Review of the current status and challenges for a holistic process-based description of mass transport and mineral reactivity in porous media
    American Journal of Science. 2018; 318(9): 921-948. https://doi.org/10.2475/09.2018.03
    DORA PSI
  • Cvetković BZ, Salazar G, Kunz D, Szidat S, Wieland E
    Analysis of 14C-bearing compounds released by the corrosion of irradiated steel using accelerator mass spectrometry
    Analyst. 2018; 143(13): 3059-3067. https://doi.org/10.1039/c8an00237a
    DORA PSI
  • Cvetković BZ, Rothardt J, Büttler A, Kunz D, Schlotterbeck G, Wieland E
    Formation of low-molecular-weight organic compounds during anoxic corrosion of zero-valent iron
    Environmental Engineering Science. 2018; 35(5): 447-461. https://doi.org/10.1089/ees.2017.0216
    DORA PSI
  • Cvetković BZ, Salazar G, Kunz D, Tits J, Szidat S, Wieland E
    Quantification of dissolved organic 14C-containing compounds by accelerator mass spectrometry in a corrosion experiment with irradiated steel
    Radiocarbon. 2018; 60(6): 1711-1727. https://doi.org/10.1017/RDC.2018.90
    DORA PSI
  • Endrizzi F, Gaona X, Marques Fernandes M, Baeyens B, Altmaier M
    Solubility and hydrolysis of U(VI) in 0.5 mol/kg NaCl solutions at T = 22 and 80 °C
    The Journal of Chemical Thermodynamics. 2018; 120: 45-53. https://doi.org/10.1016/j.jct.2018.01.006
    DORA PSI
  • Fazeli H, Patel R, Hellevang H
    Effect of pore-scale mineral spatial heterogeneity on chemically induced alterations of fractured rock: a lattice Boltzmann study
    Geofluids. 2018; 2018: 6046182 (28 pp.). https://doi.org/10.1155/2018/6046182
    DORA PSI
  • Geng G, Vasin RN, Li J, Abdolhosseini Qomi MJ, Yan J, Wenk H-R, et al.
    Preferred orientation of calcium aluminosilicate hydrate induced by confined compression
    Cement and Concrete Research. 2018; 113: 186-196. https://doi.org/10.1016/j.cemconres.2018.09.002
    DORA PSI
  • Geng G, Myers RJ, Yu Y-S, Shapiro DA, Winarski R, Levitz PE, et al.
    Synchrotron x-ray nanotomographic and spectromicroscopic study of the tricalcium aluminate hydration in the presence of gypsum
    Cement and Concrete Research. 2018; 111: 130-137. https://doi.org/10.1016/j.cemconres.2018.06.002
    DORA PSI
  • Gimmi T, Alt-Epping P
    Simulating Donnan equilibria based on the Nernst-Planck equation
    Geochimica et Cosmochimica Acta. 2018; 232: 1-13. https://doi.org/10.1016/j.gca.2018.04.003
    DORA PSI
  • Gysi AP, Harlov D, Miron GD
    The solubility of monazite (CePO4), SmPO4, and GdPO4 in aqueous solutions from 100 to 250 °C
    Geochimica et Cosmochimica Acta. 2018; 242: 143-164. https://doi.org/10.1016/j.gca.2018.08.038
    DORA PSI
  • Heberling F, Metz V, Böttle M, Curti E, Geckeis H
    Barite recrystallization in the presence of 226Ra and 133Ba
    Geochimica et Cosmochimica Acta. 2018; 232: 124-139. https://doi.org/10.1016/j.gca.2018.04.007
    DORA PSI
  • Huang Y, Shao H, Wieland E, Kolditz O, Kosakowski G
    A new approach to coupled two-phase reactive transport simulation for long-term degradation of concrete
    Construction and Building Materials. 2018; 190: 805-829. https://doi.org/10.1016/j.conbuildmat.2018.09.114
    DORA PSI
  • Krejci P, Gimmi T, Van Loon L
    Modelling transport of sorbed species in clays: a case example of cesium in Opalinus Clay
    Presented at: Computational methods for water resources XXII (CMWR 2018); June 3-7, 2018; Saint-Malo, France.
    DORA PSI
  • Kurganskaya I, Churakov SV
    Carbonate dissolution mechanisms in the presence of electrolytes revealed by grand canonical and kinetic Monte Carlo modeling
    Journal of Physical Chemistry C. 2018; 122(51): 29285-29297. https://doi.org/10.1021/acs.jpcc.8b08986
    DORA PSI
  • Lösch H, Tits J, Huittinen N
    Uranium(VI) complexation with aqueous silicates in the acidic to alkaline pH-range
    In: Plutonium futures: the science 2018. La Grange Park, USA: American Nuclear Society (ANS); 2018:161-162.
    DORA PSI
  • Mancini A, Wieland E, Lothenbach B, Dähn R, Wehrli B
    Interaction of Fe(II, III) with cement phases in anoxic conditions
    Presented at: NUWCEM 2018. Cement-based materials for nuclear wastes; October 24-26, 2018; Avignon, France.
    DORA PSI
  • Mibus J, Diomidis N, Wieland E, Swanton S
    CArbon-14 source term CAST. Final synthesis report on results from WP2 (D2.18)
    sine loco: European Commission; 2018.
    DORA PSI
  • Mibus J, Diomidis N, Wieland E, Swanton SW
    Release and speciation of 14C during the corrosion of activated steel in deep geological repositories for the disposal of radioactive waste
    In: Jull AJT, ed. The European Commission “CAST (CArbon-14 Source Term)” project – a summary of the main results from the final symposium. Vol. 60. Radiocarbon. Cambridge: Cambridge University Press; 2018:1657-1670. https://doi.org/10.1017/RDC.2018.138
    DORA PSI
  • Montoya V, Baeyens B, Glaus MA, Kupcik T, Marques Fernandes M, Van Laer L, et al.
    Sorption of Sr, Co and Zn on illite: batch experiments and modelling including Co in-diffusion measurements on compacted samples
    Geochimica et Cosmochimica Acta. 2018; 223: 1-20. https://doi.org/10.1016/j.gca.2017.11.027
    DORA PSI
  • Necib S, Bucur C, Caes S, Cochin F, Cvetković BZ, Fulger M, et al.
    Overview of 14C release from irradiated Zircaloys in geological disposal conditions
    Radiocarbon. 2018; 60(6): 1757-1771. https://doi.org/10.1017/RDC.2018.137
    DORA PSI
  • Patel RA, Perko J, Jacques D, De Schutter G, Ye G, Van Breugel K
    A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching
    Construction and Building Materials. 2018; 166: 158-170. https://doi.org/10.1016/j.conbuildmat.2018.01.114
    DORA PSI
  • Patel RA, Prasianakis NI
    Development of pore-scale model for ingress of CO2 brine through cement paste
    In: Azenha M, Schlicke D, Benboudjema F, Jędrzejewska A, eds. SynerCrete'18. Interdisciplinary approaches for cement-based materials and structural concrete: synergizing expertise and bridging scales of space and time. Final conference of COST Action TU1404. Vol. PRO 121. RILEM proceedings. Paris: RILEM Publications; 2018:665-670. https://doi.org/10.5281/zenodo.1405563
    DORA PSI
  • Patel RA, Prasianakis NI, Kulik DA
    Pore-scale modeling: a tool for exploring mechanisms of reactive transport processes in cementitious materials
    In: Ye G, ed. Workshop on concrete modelling and material behaviour in honor of Professor Klaas van Breugel. Vol. PRO 126. Paris: RILEM Publications; 2018:84-91.
    DORA PSI
  • Poonoosamy J, Wanner C, Alt Epping P, Águila JF, Samper J, Montenegro L, et al.
    Benchmarking of reactive transport codes for 2D simulations with mineral dissolution–precipitation reactions and feedback on transport parameters
    Computational Geosciences. 2018. https://doi.org/10.1007/s10596-018-9793-x
    DORA PSI
  • Prasianakis NI, Gatschet M, Abbasi A, Churakov SV
    Upscaling strategies of porosity-permeability correlations in reacting environments from pore-scale simulations
    Geofluids. 2018; 2018: 9260603 (8 pp.). https://doi.org/10.1155/2018/9260603
    DORA PSI
  • Rojo H, Scheinost AC, Lothenbach B, Laube A, Wieland E, Tits J
    Retention of selenium by calcium aluminate hydrate (AFm) phases under strongly-reducing radioactive waste repository conditions
    Dalton Transactions. 2018; 47(12): 4209-4218. https://doi.org/10.1039/c7dt04824f
    DORA PSI
  • Rufer D, Waber HN, Gimmi T
    Identifying temporally and spatially changing boundary conditions at an aquifer – aquitard interface using helium in porewater
    Applied Geochemistry. 2018; 96: 62-77. https://doi.org/10.1016/j.apgeochem.2018.05.022
    DORA PSI
  • Seetharam SC, Patel RA, Perko J, Jacques D
    Quantification of leaching kinetics in OPC mortars via a mesoscale model
    Construction and Building Materials. 2018; 180: 614-628. https://doi.org/10.1016/j.conbuildmat.2018.05.245
    DORA PSI
  • Sui R, Es-sebbar E-touhami, Mantzaras J, Prasianakis NI
    Experimental and numerical investigation of fuel-lean H2/CO/air and H2/CH4/air catalytic microreactors
    Combustion Science and Technology. 2018; 190(2): 336-362. https://doi.org/10.1080/00102202.2017.1391231
    DORA PSI
  • Tits J, Wieland E
    Actinide sorption by cementitious materials
    Villigen PSI, Switzerland: Paul Scherrer Institut; 2018. PSI Bericht: 18-02.
    DORA PSI
  • Tits J, Kunz D, Cvetkovic BZ, Laube A, Wieland E
    Chemical stability of formate in anoxic and reducing alkaline cement pore waters
    Presented at: NUWCEM 2018; 24-26 October, 2018; Avignon, France.
    DORA PSI
  • Van Loon LR, Leupin OX, Cloet V
    The diffusion of SO42- in Opalinus Clay: measurements of effective diffusion coefficients and evaluation of their importance in view of microbial mediated reactions in the near field of radioactive waste repositories
    Applied Geochemistry. 2018; 95: 19-24. https://doi.org/10.1016/j.apgeochem.2018.05.009
    DORA PSI
  • Vespa M, Lothenbach B, Dähn R, Huthwelker T, Wieland E
    Characterisation of magnesium silicate hydrate phases (M-S-H): a combined approach using synchrotron-based absorption-spectroscopy and ab initio calculations
    Cement and Concrete Research. 2018; 109: 175-183. https://doi.org/10.1016/j.cemconres.2018.03.011
    DORA PSI
  • Vinograd VL, Kulik DA, Brandt F, Klinkenberg M, Weber J, Winkler B, et al.
    Thermodynamics of the solid solution - aqueous solution system (Ba,Sr,Ra)SO4 + H2O: I. the effect of strontium content on radium uptake by barite
    Applied Geochemistry. 2018; 89: 59-74. https://doi.org/10.1016/j.apgeochem.2017.11.009
    DORA PSI
  • Vinograd VL, Kulik DA, Brandt F, Klinkenberg M, Weber J, Winkler B, et al.
    Thermodynamics of the solid solution - aqueous solution system (Ba,Sr,Ra)SO4 + H2O: II. radium retention in barite-type minerals at elevated temperatures
    Applied Geochemistry. 2018; 93: 190-208. https://doi.org/10.1016/j.apgeochem.2017.10.019
    DORA PSI
  • Weibel G, Eggenberger U, Kulik DA, Hummel W, Schlumberger S, Klink W, et al.
    Extraction of heavy metals from MSWI fly ash using hydrochloric acid and sodium chloride solution
    Waste Management. 2018; 76: 457-471. https://doi.org/10.1016/j.wasman.2018.03.022
    DORA PSI
  • Wersin P, Gimmi T, Mazurek M, Alt-Epping P, Pękala M, Traber D
    Multicomponent diffusion in a 280  m thick argillaceous rock sequence
    Applied Geochemistry. 2018; 95: 110-123. https://doi.org/10.1016/j.apgeochem.2018.05.013
    DORA PSI
  • Wick S, Baeyens B, Marques Fernandes M, Voegelin A
    Thallium adsorption onto illite
    Environmental Science and Technology. 2018; 52(2): 571-580. https://doi.org/10.1021/acs.est.7b04485
    DORA PSI
  • Wieland E, Tits J, Cvetković BZ, Kunz D, Thoenen A
    Chemical stability of low molecular weight organic compounds in the cementitious near field of a repository for radioactive waste
    Presented at: European Commission "CAST (CArbon-14 Source Term)" project. Final symposium; January 16-18, 2018; Lyon, France.
    DORA PSI
  • Wieland E, Cvetković B
    Corrosion of irradiated steel in alkaline conditions: first measurements of the carbon-14 speciation (D2.19)
    sine loco: European Commission; 2018.
    DORA PSI
  • Wigger C, Kennell-Morrison L, Jensen M, Glaus M, Van Loon L
    A comparative anion diffusion study on different argillaceous, low permeability sedimentary rocks with various pore waters
    Applied Geochemistry. 2018; 92: 157-165. https://doi.org/10.1016/j.apgeochem.2018.02.009
    DORA PSI
  • Wigger C, Van Loon LR
    Effect of the pore water composition on the diffusive anion transport in argillaceous, low permeability sedimentary rocks
    Journal of Contaminant Hydrology. 2018; 213: 40-48. https://doi.org/10.1016/j.jconhyd.2018.05.001
    DORA PSI
  • Wigger C, Plötze M, Van Loon LR
    Pore geometry as a limiting factor for anion diffusion in argillaceous rocks
    Clays and Clay Minerals. 2018; 66(4): 329-338. https://doi.org/10.1346/CCMN.2018.064101
    DORA PSI
  • Wigger C, Gimmi T, Muller A, Van Loon LR
    The influence of small pores on the anion transport properties of natural argillaceous rocks – a pore size distribution investigation of Opalinus Clay and Helvetic Marl
    Applied Clay Science. 2018; 156: 134-143. https://doi.org/10.1016/j.clay.2018.01.032
    DORA PSI
  • Wu T, Wang Z, Tong Y, Wang Y, Van Loon LR
    Investigation of Re(VII) diffusion in bentonite by through-diffusion and modeling techniques
    Applied Clay Science. 2018; 166: 223-229. https://doi.org/10.1016/j.clay.2018.08.023
    DORA PSI
  • Zhou Y, Hou D, Geng G, Feng P, Yu J, Jiang J
    Insights into the interfacial strengthening mechanisms of calcium-silicate-hydrate/polymer nanocomposites
    Physical Chemistry Chemical Physics. 2018; 20(12): 8247-8266. https://doi.org/10.1039/C8CP00328A
    DORA PSI

Contact

Research Division
Nuclear Energy and Safety
Paul Scherrer Institute
OHSA/E72
5232 Villigen PSI
Switzerland

Division Head
Prof. Dr. Andreas Pautz
Telephone: +41 56 310 3497
E-mail: Andreas.Pautz@psi.ch

Executive Assistant
Ute D. Mayer
Telephone: +41 56 310 2740
E-mail: Ute.Mayer@psi.ch
Ramona Dreier
Telephone: +41 56 310 2741
E-mail: Ramona.Dreier@psi.ch

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