Publications Current Year
2020
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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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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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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, 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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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. 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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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
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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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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
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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. 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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