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Adams DJ, Wang L, Steinle-Neumann G, Passerone D, Churakov SV
Anharmonic effects on the dynamics of solid aluminium from ab initio simulations
Journal of Physics: Condensed Matter. 2021; 33(17): 175501 (8 pp.). https://doi.org/10.1088/1361-648X/abc972
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Bernier F, Rey H, Govers K, De Clercq O, Pochet G, Surkova M, et al.
SITEX.Network benchmark on safety case reviewing approaches
Presented at: International conference on radioactive waste management: solutions for a sustainable future; November 1-5, 2021; Vienna , Austria.
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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
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Cramer K, Prasianakis NI, Niceno B, Ihli J, Holler M, Leyer S
Three-dimensional membrane imaging with X-ray ptychography: determination of membrane transport properties for membrane distillation
Transport in Porous Media. 2021; 138: 265-284. https://doi.org/10.1007/s11242-021-01603-4
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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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Detilleux V, Swahn J, Miksova J, Pellegrini D, Pfingsten W, Zeleznik N
SITEX_network for the development of sustainable and independent technical expertise on radioactive waste management: general overview of the network and its interactions with civil society
In: Challenges faced by technical and scientific support organizations (TSOs) in enhancing nuclear safety and security: ensuring effective and sustainable expertise. Proceedings series. Vienna: International Atomic Energy Agency (IAEA); 2021:93-97.
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Di Lorenzo F, Arnold T, Churakov SV
Pb2+ uptake by magnesite: the competition between thermodynamic driving force and reaction kinetics
Minerals. 2021; 11(4): 415 (18 pp.). https://doi.org/10.3390/min11040415
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Di Lorenzo F, Steiner K, Churakov SV
The effect of pH, ionic strength and the presence of PbII on the formation of calcium carbonate from homogenous alkaline solutions at room temperature
Minerals. 2021; 11(7): 783 (15 pp.). https://doi.org/10.3390/min11070783
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Dähn R, Baeyens B, Fernandes MM
Zn uptake by illite and argillaceous rocks
Geochimica et Cosmochimica Acta. 2021; 312: 180-193. https://doi.org/10.1016/j.gca.2021.07.001
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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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Glaus MA, Frick S, Van Loon LR
Competitive effects of cations on the diffusion properties of strongly sorbing trace cations in compacted illite and Opalinus Clay
ACS Earth and Space Chemistry. 2021; 5(10): 2621-2625. https://doi.org/10.1021/acsearthspacechem.1c00250
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Huang Y, Shao H, Wieland E, Kolditz O, Kosakowski G
Two-phase transport in a cemented waste package considering spatio-temporal evolution of chemical conditions
npj Materials Degradation. 2021; 5(1): 4 (14 pp.). https://doi.org/10.1038/s41529-021-00150-z
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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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Karalis K, Zahn D, Prasianakis NI, Niceno B, Churakov SV
Deciphering the molecular mechanism of water boiling at heterogeneous interfaces
Scientific Reports. 2021; 11(1): 19858 (10 pp.). https://doi.org/10.1038/s41598-021-99229-5
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Khatoonabadi M, Safi MA, Prasianakis NI, Roth J, Mantzaras J, Kirov N, et al.
Insights on the interaction of serpentine channels and gas diffusion layer in an operating polymer electrolyte fuel cell: numerical modeling across scales
International Journal of Heat and Mass Transfer. 2021; 181: 121859 (13 pp.). https://doi.org/10.1016/j.ijheatmasstransfer.2021.121859
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Khatoonabadi M, Prasianakis NI, Mantzaras J
Lattice Boltzmann model with generalized wall boundary conditions for arbitrary catalytic reactivity
Physical Review E. 2021; 103(6): 063303 (13 pp.). https://doi.org/10.1103/PhysRevE.103.063303
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Klinkenberg M, Brandt F, Baeyens B, Bosbach D, Fernandes MM
Adsorption of barium and radium on montmorillonite: a comparative experimental and modelling study
Applied Geochemistry. 2021; 135: 105117 (11 pp.). https://doi.org/10.1016/j.apgeochem.2021.105117
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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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Krattiger N, Lothenbach B, Churakov SV
Sorption and electrokinetic properties of ASR product and C-S-H: a comparative modelling study
Cement and Concrete Research. 2021; 146: 106491 (11 pp.). https://doi.org/10.1016/j.cemconres.2021.106491
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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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Kulik DA, Winnefeld F, Kulik A, Miron GD, Lothenbach B
CemGEMS – an easy-to-use web application for thermodynamic modeling of cementitious materials
RILEM Technical Letters. 2021; 6: 36-52. https://doi.org/10.21809/rilemtechlett.2021.140
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Leemann A, Bagheri M, Lothenbach B, Scrivener K, Barbotin S, Boehm-Courjault E, et al.
Alkali-silica reaction - a multidisciplinary approach
RILEM Technical Letters. 2021; 6: 169-187. https://doi.org/10.21809/RILEMTECHLETT.2021.151
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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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Maier M-L, Patel RA, Prasianakis NI, Churakov SV, Nirschl H, Krause MJ
Coupling of multiscale lattice Boltzmann discrete-element method for reactive particle fluid flows
Physical Review E. 2021; 103(3): 033306 (15 pp.). https://doi.org/10.1103/PhysRevE.103.033306
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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; 302: 193-208. 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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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. 2021; 25: 1285-1318. https://doi.org/10.1007/s10596-019-09903-x
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Nakarai K, Shibata M, Sakamoto H, Owada H, Kosakowski G
Calcite precipitation at cement-bentonite interface. Part 1: effect of carbonate admixture in bentonite
Journal of Advanced Concrete Technology. 2021; 19(5): 433-446. https://doi.org/10.3151/jact.19.433
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Nakarai K, Watanabe M, Koibuchi K, Kosakowski G
Calcite precipitation at cement-bentonite interface. Part 2: acceleration of transport by an electrical gradient
Journal of Advanced Concrete Technology. 2021; 19(5): 447-461. https://doi.org/10.3151/jact.19.447
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Nedyalkova L, Tits J, Bernard E, Wieland E, Mäder U
Sorption experiments with HTO, 36-Cl, 125-I and 14-C labeled formate on aged cement matrices retrieved from long-term in-situ rock laboratory experiments
Journal of Advanced Concrete Technology. 2021; 19(7): 811-829. https://doi.org/10.3151/jact.19.811
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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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Patel RA, Prasianakis NI
Pore-scale numerical modeling tools for improving efficiency of direct carbon capture in compacts
In: Valente IB, Ventura Gouveia A, Dias SS, eds. Proceedings of the 3rd RILEM spring convention and conference (RSCC 2020). Volume 2: New materials and structures for ultra-durability. Vol. 33. RILEM bookseries. Cham: Springer Nature; 2021:141-149. https://doi.org/10.1007/978-3-030-76551-4_13
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Poonoosamy J, Mahrous M, Curti E, Bosbach D, Deissmann G, Churakov SV, et al.
A lab-on-a-chip approach integrating in-situ characterization and reactive transport modelling diagnostics to unravel (Ba,Sr)SO4 oscillatory zoning
Scientific Reports. 2021; 11(1): 23678 (15 pp.). https://doi.org/10.1038/s41598-021-02840-9
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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. 2021; 25(4): 1337-1358. https://doi.org/10.1007/s10596-018-9793-x
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Rajyaguru A, Wang J, Wittebroodt C, Bildstein O, Detilleux V, Lagneau V, et al.
Barite precipitation in porous media: impact of pore structure and surface charge on ionic diffusion
Journal of Contaminant Hydrology. 2021; 242: 103851 (11 pp.). https://doi.org/10.1016/j.jconhyd.2021.103851
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Roos DP, Scheinost AC, Churakov SV, Nagashima M, Cametti G
On the nature of Pb species in Pb-exchanged zeolite stellerite (STI): a combined experimental and theoretical study
Microporous and Mesoporous Materials. 2021; 327: 111444 (8 pp.). https://doi.org/10.1016/j.micromeso.2021.111444
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Sarraf F, Abbatinali E, Gorjan L, Sebastian T, Colombo P, Churakov SV, et al.
Effect of MgO sintering additive on mullite structures manufactured by fused deposition modeling (FDM) technology
Journal of the European Ceramic Society. 2021; 41(13): 6677-6686. https://doi.org/10.1016/j.jeurceramsoc.2021.06.012
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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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Schliemann R, Churakov SV
Pyrophyllite dissolution at elevated pressure conditions: an ab initio study
Geochimica et Cosmochimica Acta. 2021; 307: 42-55. https://doi.org/10.1016/j.gca.2021.05.017
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Wick S, Baeyens B, Marques Fernandes M, Pfenninger N, Voegelin A
Exploring the geochemistry of thallium in soils by X-ray absorption spectroscopy and chemical soil extractions
Chimia. 2021; 75(1-2): 103. https://doi.org/10.2533/chimia.2021.103
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Wolffers M, Eggenberger U, Schlumberger S, Churakov SV
Characterization of MSWI fly ashes along the flue gas cooling path and implications on heavy metal recovery through acid leaching
Waste Management. 2021; 134: 231-240. https://doi.org/10.1016/j.wasman.2021.08.022
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Yang Z, Ning Y, He C, Li Y, Yang S, Yang B, et al.
Identification of the chromate sorption mechanism conversions in a quartz-montmorillonite-ferrihydrite system
ACS Earth and Space Chemistry. 2021; 6(1): 90-99. https://doi.org/10.1021/acsearthspacechem.1c00300
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Águila JF, Montoya V, Samper J, Montenegro L, Kosakowski G, Krejci P, et al.
Modeling cesium migration through Opalinus clay: a benchmark for single- and multi-species sorption-diffusion models
Computational Geosciences. 2021; 25: 1405-1436. https://doi.org/10.1007/s10596-021-10050-5
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