LES Publication List (since 2018)
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Adams DJ, Churakov SV
Classification of perovskite structural types with dynamical octahedral tilting
IUCrJ. 2023; 10: 309-320. https://doi.org/10.1107/S2052252523002208
DORA PSI -
Caron R, Patel RA, Miron GD, Le Galliard C, Lothenbach B, Dehn F
Microstructure development of slag activated with sodium silicate solution: experimental characterization and thermodynamic modeling
Journal of Building Engineering. 2023; 71: 106398 (18 pp.). https://doi.org/10.1016/j.jobe.2023.106398
DORA PSI -
He X, Song X, Zhang J, Peng H, Zhou S
Deciphering surface tension effects of double cavitation bubbles interaction: a lattice Boltzmann study
International Journal of Thermal Sciences. 2023; 189: 108266 (21 pp.). https://doi.org/10.1016/j.ijthermalsci.2023.108266
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He X, Song X, Peng H, Huang W, Zhang J
Heat flux characteristics during growth and collapse of wall-attached cavitation bubbles with different wall wettability: a lattice Boltzmann study
Ocean Engineering. 2023; 276: 114261 (15 pp.). https://doi.org/10.1016/j.oceaneng.2023.114261
DORA PSI -
He X, Peng H, Zhang J, Yuan H
Thermodynamics of the inception and interactions of multiple laser-produced cavitation bubbles using the lattice Boltzmann method
Computers and Fluids. 2023; 252: 105771 (21 pp.). https://doi.org/10.1016/j.compfluid.2022.105771
DORA PSI -
He X, Peng H, Zhang J, Liu Y
Wall wettability effects on the collapse of the attached vapor cavitation bubble with a thermal lattice Boltzmann method
International Communications in Heat and Mass Transfer. 2023; 140: 106529 (20 pp.). https://doi.org/10.1016/j.icheatmasstransfer.2022.106529
DORA PSI -
Hu G, Pfingsten W
Data-driven machine learning for disposal of high-level nuclear waste: a review
Annals of Nuclear Energy. 2023; 180: 109452 (10 pp.). https://doi.org/10.1016/j.anucene.2022.109452
DORA PSI -
Kolditz O, Jacques D, Claret F, Bertrand J, Churakov SV, Debayle C, et al.
Digitalisation for nuclear waste management: predisposal and disposal
Environmental Earth Sciences. 2023; 82(1): 42 (11 pp.). https://doi.org/10.1007/s12665-022-10675-4
DORA PSI -
Miron GD, Leal AMM, Dmytrieva SV, Kulik DA
ThermoFun: A C++/Python library for computing standard thermodynamic properties of substances and reactions across wide ranges of temperatures and pressures
Journal of Open Source Software. 2023; 8(83): 4624 (5 pp.). https://doi.org/10.21105/joss.04624
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Wieland E, Miron GD, Ma B, Geng G, Lothenbach B
Speciation of iron(II/III) at the iron-cement interface: a review
Materials and Structures. 2023; 56(2): 31 (24 pp.). https://doi.org/10.1617/s11527-023-02115-x
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Yang Z, Ning Y, Wang C, Yang S, Zhang W, Dähn R, et al.
The sensitive mobility of Cr in ashes studied by SiO2-Al2O3-Fe2O3-CaO system
Environmental Pollution. 2023; 321: 121091 (10 pp.). https://doi.org/10.1016/j.envpol.2023.121091
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Zhu X, Zhang Y, Chen L, Wang L, Ma B, Li J, et al.
Bonding mechanisms and micro-mechanical properties of the interfacial transition zone (ITZ) between biochar and paste in carbon-sink cement-based composites
Cement and Concrete Composites. 2023; 139: 105004 (11 pp.). https://doi.org/10.1016/j.cemconcomp.2023.105004
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Altmaier M, Bertrand J, Churakov S, Diomidis N
Long-term radionuclide retention in the near field: collaborative R&D studies within EURAD focusing on container optimisation, mobility, mechanisms and monitoring
EPJ Nuclear Sciences and Technologies. 2022; 8: 27 (12 pp.). https://doi.org/10.1051/epjn/2022022
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Asaad A, Hubert F, Dazas B, Razafitianamaharavo A, Brunet J, Glaus MA, et al.
A baseline study of mineralogical and morphological properties of different size fractions of illite du Puy
Applied Clay Science. 2022; 224: 106517 (12 pp.). https://doi.org/10.1016/j.clay.2022.106517
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Cametti G, Roos DP, Prieur D, Scheinost AC, Churakov SV
Pbx(OH)y cluster formation and anomalous thermal behaviour in STI framework-type zeolites
Scientific Reports. 2022; 12(1): 15934 (12 pp.). https://doi.org/10.1038/s41598-022-20317-1
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Cametti G, Nagashima M, Churakov SV
Role of lone-pair electron localization in temperature-induced phase transitions in mimetite
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2022; B78: 618-626. https://doi.org/10.1107/S2052520622006254
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Chen P, Van Loon LR, Fernandes M do SM, Churakov S
Sorption mechanism of Fe(II) on illite: sorption and modelling
Applied Geochemistry. 2022; 143: 105389 (8 pp.). https://doi.org/10.1016/j.apgeochem.2022.105389
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Claret F, Dauzeres A, Jacques D, Sellin P, Cochepin B, De Windt L, et al.
Modelling of the long-term evolution and performance of engineered barrier system
EPJ Nuclear Sciences and Technologies. 2022; 8: 41 (15 pp.). https://doi.org/10.1051/epjn/2022038
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Damiani LH, Kosakowski G, Vinsot A, Churakov SV
Hydrogen gas transfer between a borehole and claystone: experiment and geochemical model
Environmental Geotechnics. 2022. https://doi.org/10.1680/jenge.21.00061
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Fleury M, Gimmi T, Mazurek M
Porewater content, pore structure and water mobility in clays and shales from NMR methods
Clays and Clay Minerals. 2022; 70: 417-437. https://doi.org/10.1007/s42860-022-00195-4
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Geng G, Shi Z, Lothenbach B, Leemann A, Wieland E, Dähn R
A micro-XAS and XRD study of the crystalline alkali-silica reaction products
In: Lopes Batista A, Santos Silva A, Fernandes I, Oliveira Santos L, Custódio J, Serra C, eds. Proceedings of the 16th international conference on alkali-aggregate reaction in concrete (ICAAR). Vol. 1. Lisboa: Laboratório Nacional de Engenharia Civil (LNEC); 2022:15-23.
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Giordani M, Ballirano P, Pacella A, Meli MA, Roselli C, Di Lorenzo F, et al.
Another potentially hazardous zeolite from Northern Italy: fibrous mordenite
Minerals. 2022; 12(5): 627 (17 pp.). https://doi.org/10.3390/min12050627
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Guillemot T, Salazar G, Rauber M, Kunz D, Szidat S, Wieland E
Carbon-14 release and speciation during corrosion of irradiated steel under radioactive waste disposal conditions
Science of the Total Environment. 2022; 817: 152596 (9 pp.). https://doi.org/10.1016/j.scitotenv.2021.152596
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He X, Peng H, Zhang J, Yuan H
Multiple vapor cavitation bubble interactions with a thermal lattice Boltzmann method
Ocean Engineering. 2022; 266: 113058 (19 pp.). https://doi.org/10.1016/j.oceaneng.2022.113058
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He X, Yang Q, Peng H, Zhang J
Non-condensable gas bubble dissolution with a modified tunable surface tension multicomponent lattice Boltzmann model
Computers and Fluids. 2022; 233: 105252 (14 pp.). https://doi.org/10.1016/j.compfluid.2021.105252
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Izuo H, Nakarai K, Kulik DA
Twenty-two-year investigation of strength development and surface deterioration of cement-treated clay in an in-situ field test
Cement and Concrete Composites. 2022; 134: 104783 (10 pp.). https://doi.org/10.1016/j.cemconcomp.2022.104783
DORA PSI -
Jordan N, Thoenen T, Starke S, Spahiu K, Brendler V
A critical review of the solution chemistry, solubility, and thermodynamics of europium: recent advances on the Eu3+ aqua ion and the Eu(III) aqueous complexes and solid phases with the sulphate, chloride, and phosphate inorganic ligands
Coordination Chemistry Reviews. 2022; 473: 214608 (36 pp.). https://doi.org/10.1016/j.ccr.2022.214608
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Jäger T, Mokos A, Prasianakis NI, Leyer S
Pore-level multiphase simulations of realistic distillation membranes for water desalination
Membranes. 2022; 12(11): 1112 (22 pp.). https://doi.org/10.3390/membranes12111112
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Khatoonabadi M, Prasianakis IN, Mantzaras J
Lattice Boltzmann modeling and simulation of velocity and concentration slip effects on the catalytic reaction rate of strongly nonequimolar reactions in microflows
Physical Review E. 2022; 106(6): 065305 (16 pp.). https://doi.org/10.1103/PhysRevE.106.065305
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Kulik DA, Miron GD, Lothenbach B
A structurally-consistent CASH+ sublattice solid solution model for fully hydrated C-S-H phases: thermodynamic basis, methods, and Ca-Si-H2O core sub-model
Cement and Concrete Research. 2022; 151: 106585 (21 pp.). https://doi.org/10.1016/j.cemconres.2021.106585
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Liu X, Tournassat C, Grangeon S, Kalinichev AG, Takahashi Y, Marques Fernandes M
Molecular-level understanding of metal ion retention in clay-rich materials
Nature Reviews Earth & Environment. 2022; 3: 461-476. https://doi.org/10.1038/s43017-022-00301-z
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Mahrous M, Curti E, Churakov SV, Prasianakis NI
Petrophysical initialization of core-scale reactive transport simulations on Indiana limestones: pore-scale characterization, spatial autocorrelations, and representative elementary volume analysis
Journal of Petroleum Science and Engineering. 2022; 213: 110389 (21 pp.). https://doi.org/10.1016/j.petrol.2022.110389
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Mattioli M, Ballirano P, Pacella A, Cangiotti M, Di Lorenzo F, Valentini L, et al.
Fibrous ferrierite from northern Italy: mineralogical characterization, surface properties, and assessment of potential toxicity
Minerals. 2022; 12(5): 626 (24 pp.). https://doi.org/10.3390/min12050626
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Metzler R, Rajyaguru A, Berkowitz B
Modelling anomalous diffusion in semi-infinite disordered systems and porous media
New Journal of Physics. 2022; 24(12): 123004 (13 pp.). https://doi.org/10.1088/1367-2630/aca70c
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Miron GD, Kulik DA, Lothenbach B, Tits J
A new CASH+ solid solution model for cation uptake in cementitious materials used in wastemanagement
Presented at: NUWCEM 2022 - international symposium on cement-based materials for nuclear wastes; May 4-6, 2022; Avignon.
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Miron GD, Kulik DA, Yan Y, Tits J, Lothenbach B
Extensions of CASH+ thermodynamic solid solution model for the uptake of alkali metals and alkaline earth metals in C-S-H
Cement and Concrete Research. 2022; 152: 106667 (27 pp.). https://doi.org/10.1016/j.cemconres.2021.106667
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Miron GD, Kulik DA, Lothenbach B
Porewater compositions of Portland cement with and without silica fume calculated using the fine-tuned CASH+NK solid solution model
Materials and Structures. 2022; 55(8): 212 (13 pp.). https://doi.org/10.1617/s11527-022-02045-0
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Mokos A, Violeau D, Sarret F, De Leffe M, Bercovitz Y
SPH modelling of the water nappe gravity fall over a dam
Journal of Hydraulic Research. 2022; 60(4): 606-618. https://doi.org/10.1080/00221686.2021.2022029
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Nedyalkova L, Tits J, Renaudin G, Wieland E, Mäder U, Lothenbach B
Mechanisms and thermodynamic modelling of iodide sorption on AFm phases
Journal of Colloid and Interface Science. 2022; 608: 683-691. https://doi.org/10.1016/j.jcis.2021.09.104
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Owusu JP, Karalis K, Prasianakis NI, Churakov SV
Mobility of dissolved gases in smectites under saturated conditions: effects of pore size, gas types, temperature, and surface interaction
Journal of Physical Chemistry C. 2022; 126(40): 17441-17455. https://doi.org/10.1021/acs.jpcc.2c05678
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Pearce BBJ, Deutsch L, Fry P, Marafatto FF, Lieu J
Going beyond the AHA! moment: insight discovery for transdisciplinary research and learning
Humanities and Social Sciences Communications. 2022; 9(1): 123 (10 pp.). https://doi.org/10.1057/s41599-022-01129-0
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Peng Y, He X, Peng H, Lin Y, Zhang J
Mesoscopic modeling of vapor cavitation bubbles collapse and interaction in near-wall region with a pseudopotential lattice Boltzmann method
Physics of Fluids. 2022; 34(9): 092012 (16 pp.). https://doi.org/10.1063/5.0099989
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Sarraf F, Hadian A, Churakov SV, Clemens F
EVA-PVA binder system for polymer derived mullite made by material extrusion based additive manufacturing
Journal of the European Ceramic Society. 2022; 42: 530-541. https://doi.org/10.1016/j.jeurceramsoc.2022.10.009
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Stockmann M, Fritsch K, Bok F, Fernandes MM, Baeyens B, Steudtner R, et al.
New insights into U(VI) sorption onto montmorillonite from batch sorption and spectroscopic studies at increased ionic strength
Science of the Total Environment. 2022; 806(2): 150653 (13 pp.). https://doi.org/10.1016/j.scitotenv.2021.150653
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Voegelin A, Wick S, Pfenninger N, Mangold S, Baeyens B, Marques Fernandes M
Thallium adsorption onto phyllosilicate minerals
Environmental Science: Processes and Impacts. 2022; 24(9): 1343-1359. https://doi.org/10.1039/D2EM00028H
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Wang K, Fernandez Martinez A, Simonelli L, Madé B, Hénocq P, Ma B, et al.
Redox interaction between selenite and mackinawite in cement pore water
Environmental Science and Technology. 2022; 56(9): 5602-5610. https://doi.org/10.1021/acs.est.2c00901
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Wersin P, Mazurek M, Gimmi T
Porewater chemistry of Opalinus Clay revisited: findings from 25 years of data collection at the Mont Terri Rock Laboratory
Applied Geochemistry. 2022; 138: 105234 (12 pp.). https://doi.org/10.1016/j.apgeochem.2022.105234
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Yan Y, Ma B, Miron GD, Kulik DA, Scrivener K, Lothenbach B
Al uptake in calcium silicate hydrate and the effect of alkali hydroxide
Cement and Concrete Research. 2022; 162: 106957 (17 pp.). https://doi.org/10.1016/j.cemconres.2022.106957
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Yan Y, Yang S-Y, Miron GD, Collings IE, L'Hôpital E, Skibsted J, et al.
Effect of alkali hydroxide on calcium silicate hydrate (C-S-H)
Cement and Concrete Research. 2022; 151: 106636 (22 pp.). https://doi.org/10.1016/j.cemconres.2021.106636
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Yan Y, Lothenbach B, Miron GD, Scrivener K
Effect of alkali hydroxide on calcium silicate hydrate (C-S-H)
Presented at: NUWCEM 2022 - international symposium on cement-based materials for nuclear wastes; May 4-6, 2022; Avignon.
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Yang Q, He X, Peng H, Zhang J
Wall wettability effect on process of collapse of single cavitation bubbles in near-wall region using pseudo-potential lattice Boltzmann method
Heliyon. 2022; 8(12): e12636 (15 pp.). https://doi.org/10.1016/j.heliyon.2022.e12636
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Zhang Y, He M, Wang L, Yan J, Ma B, Zhu X, et al.
Biochar as construction materials for achieving carbon neutrality
Biochar. 2022; 4(1): 59 (25 pp.). https://doi.org/10.1007/s42773-022-00182-x
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Zhang Y, Wan Z, Wang L, Guo B, Ma B, Chen L, et al.
Designing magnesium phosphate cement for stabilization/solidification of Zn-Rich electroplating sludge
Environmental Science and Technology. 2022; 56(13): 9398-9407. https://doi.org/10.1021/acs.est.2c01450
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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
DORA PSI -
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
DORA PSI -
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
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. 2021; 25(4): 1337-1358. https://doi.org/10.1007/s10596-018-9793-x
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
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 -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
DORA PSI -
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
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; 145(24): 7870-7883. 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 -
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, Dähn R, Skibsted J, Wehrli B, et al.
Fe(III) uptake by calcium silicate hydrates
Applied Geochemistry. 2020; 113: 104460 (15 pp.). https://doi.org/10.1016/j.apgeochem.2019.104460
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 -
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; 291: 126-143. 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 -
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 -
Rufer D, Waber HN, Gimmi T
Helium in porewater and groundwater at the interface Opalinus Clay - Passwang‐Formation at the Mont Terri URL (Switzerland)
In: Gautschi A, Gaus I, Gimmi T, Mazurek M, Wersin P, Cathelineau M, et al., eds. The 7th international conference on clays in natural and engineered barriers for radioactive waste confinement. Vol. 105. Applied Geochemistry. Amsterdam: Elsevier; 2019.
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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
Radiocarbon. 2018; 60(6): 1657-1670. https://doi.org/10.1017/RDC.2018.138
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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
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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
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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