LES Publication List (since 2018)
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Cametti G, Scheinost AC, Churakov SV
Cd2+ incorporation in small-pore LEV/ERI intergrown zeolites: a multi-methodological study
Microporous and Mesoporous Materials. 2021; 313: 110835 (11 pp.). https://doi.org/10.1016/j.micromeso.2020.110835
DORA PSI -
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.
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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
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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. 2021; 269: 128674 (11 pp.). https://doi.org/10.1016/j.chemosphere.2020.128674
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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.
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Krejci P, Gimmi T, Van Loon LR
On the concentration-dependent diffusion of sorbed cesium in Opalinus Clay
Geochimica et Cosmochimica Acta. 2021; 298: 149-166. https://doi.org/10.1016/j.gca.2021.01.012
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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
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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. 2021; 588: 692-704. https://doi.org/10.1016/j.jcis.2020.11.085
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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
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Marafatto FF, Dähn R, Grolimund D, Göttlicher J, Voegelin A
Thallium sorption by soil manganese oxides: insights from synchrotron X-ray micro-analyses on a naturally thallium-rich soil
Geochimica et Cosmochimica Acta. 2021. https://doi.org/10.1016/j.gca.2021.03.011
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Marsiske MR, Debus C, Di Lorenzo F, Bernard E, Churakov SV, Ruiz-Agudo C
Immobilization of (aqueous) cations in low pH M-S-H cement
Applied Sciences. 2021; 11(7): 2968 (18 pp.). https://doi.org/10.3390/app11072968
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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
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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
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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
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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
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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
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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.
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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; 145(24): 7870-7883. https://doi.org/10.1039/D0AN01517B
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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; 291: 126-143. https://doi.org/10.1016/j.gca.2020.07.019
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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.
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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
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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.
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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
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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.
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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.
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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.
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Krejci P, Gimmi T, Van Loon L
Modelling diffusion of sorbing cations in Opalinus Clay
Presented at: Goldschmidt; August 18-23, 2019; Barcelona.
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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
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Kéri AG
Mechanism of metal uptake by clay minerals ― X-ray spectroscopy and molecular modelling study
2019.
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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
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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
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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
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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
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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.).
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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.
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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
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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
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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
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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
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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
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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
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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.
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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.
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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
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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.
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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
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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
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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
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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.
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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