LES Publications

Abdullayev E, Paterson JR, Kuszynski EP, Hamidi MD, Nahar P, Greenwell HC, et al.
Evaluation of the antibacterial properties of commonly used clays from deposits in central and southern Asia
Clays and Clay Minerals. 2024; 72: e9 (12 pp.). https://doi.org/10.1017/cmn.2024.7
DORA PSI

Ait-Mouheb N, Yang Y, Deissmann G, Klinkenberg M, Poonoosamy J, Vinograd V, et al.
Retention of ²²⁶Ra in the sandy Opalinus Clay facies from the Mont Terri rock laboratory, Switzerland
Applied Geochemistry. 2024; 170: 106048 (15 pp.). https://doi.org/10.1016/j.apgeochem.2024.106048
DORA PSI

Albert CC, Mundra S, Ferreira Sanchez D, Furcas FE, Rajyaguru AD, Isgor OB, et al.
Microscale chemical imaging to characterize and quantify corrosion processes at the metal-electrolyte interface
npj Materials Degradation. 2024; 8(1): 116 (9 pp.). https://doi.org/10.1038/s41529-024-00534-x
DORA PSI

Albà A, Adelmann A, Münster L, Rochman D, Boiger R
Fast uncertainty quantification of spent nuclear fuel with neural networks
Annals of Nuclear Energy. 2024; 196: 110204 (8 pp.). https://doi.org/10.1016/j.anucene.2023.110204
DORA PSI

Ambrose J, Shenbagam VK, Provis J, Bescher E, Hanein T
Calcium sulfoaluminate based cements versus standard testing procedures
Advances in Cement Research. 2024. https://doi.org/10.1680/jadcr.24.00033
DORA PSI

Aschwanden L, Waber HN, Eichinger F, Gimmi T
Isotope diffusive exchange experiments for deriving porewater isotope composition in low-permeability rocks - improvements in experimental procedure and data processing
Applied Geochemistry. 2024; 160: 105844 (14 pp.). https://doi.org/10.1016/j.apgeochem.2023.105844
DORA PSI

Baral A, Pesce C, Yorkshire AS, Zhakiyeva Z, Snellings R, Hanein T, et al.
Characterisation of iron-rich cementitious materials
Cement and Concrete Research. 2024; 177: 107419 (26 pp.). https://doi.org/10.1016/j.cemconres.2023.107419
DORA PSI

Bernal SA, Dhandapani Y, Elakneswaran Y, Gluth GJG, Gruyaert E, Juenger MCG, et al.
Report of RILEM TC 281-CCC: a critical review of the standardised testing methods to determine carbonation resistance of concrete
Materials and Structures. 2024; 57(8): 173 (31 pp.). https://doi.org/10.1617/s11527-024-02424-9
DORA PSI

Bettoni S, Orlandi GL, Salomone F, Boiger R, Ischebeck R, Xue R, et al.
Machine learning based longitudinal virtual diagnostics at SwissFEL
Review of Scientific Instruments. 2024; 95(1): 015110 (12 pp.). https://doi.org/10.1063/5.0179712
DORA PSI

Boiger R, Churakov SV, Ballester Llagaria I, Kosakowski G, Wüst R, Prasianakis NI
Direct mineral content prediction from drill core images via transfer learning
Swiss Journal of Geosciences. 2024; 117: 8 (26 pp.). https://doi.org/10.1186/s00015-024-00458-3
DORA PSI

Chen L, Zhu X, Zhang Y, Wang L, Ma B, Zheng Y, et al.
Carbonation-enhanced interfacial transition zone in biochar-cement mortar
Construction and Building Materials. 2024; 451: 138606 (14 pp.). https://doi.org/10.1016/j.conbuildmat.2024.138606
DORA PSI

Chen P, Van Loon LR, Koch S, Alt-Epping P, Reich T, Churakov SV
Reactive transport modeling of diffusive mobility and retention of TcO₄⁻ in Opalinus clay
Applied Clay Science. 2024; 251: 107327 (8 pp.). https://doi.org/10.1016/j.clay.2024.107327
DORA PSI

Chen Y, de Lima LM, Li Z, Ma B, Lothenbach B, Yin S, et al.
Synthesis, solubility and thermodynamic properties of N-A-S-H gels with various target Si/Al ratios
Cement and Concrete Research. 2024; 180: 107484 (12 pp.). https://doi.org/10.1016/j.cemconres.2024.107484
DORA PSI

Churakov SV, Claret F, Idiart A, Jacques D, Govaerts J, Kolditz O, et al.
Position paper on high fidelity simulations for coupled processes, multi-physics and chemistry in geological disposal of nuclear waste
Environmental Earth Sciences. 2024; 83(17): 521 (16 pp.). https://doi.org/10.1007/s12665-024-11832-7
DORA PSI

Collin M, Prentice DP, Geddes D, Provis JL, Ellison K, Balonis M, et al.
Thermochemical data and phase equilibria of halide (Cl⁻, Br⁻, I⁻) containing AFm and hydrotalcite compounds
Journal of the American Ceramic Society. 2024; 107(5): 3562-3576. https://doi.org/10.1111/jace.19665
DORA PSI

Damiani LH, Kosakowski G, Vinsot A, Churakov SV
Hydrogen gas transfer between a borehole and claystone: experiment and geochemical model
Environmental Geotechnics. 2024; 11(3): 180-193. https://doi.org/10.1680/jenge.21.00061
DORA PSI

Gimmi T, Aschwanden L, Waber HN, Gaucher EC, Ma J, Traber D
Profiles of δ¹⁸O and δ²H in porewater of a Mesozoic rock sequence: Regional variability and relation to large-scale transport regimes
Applied Geochemistry. 2024; 160: 105846 (13 pp.). https://doi.org/10.1016/j.apgeochem.2023.105846
DORA PSI

Glaus MA, Van Loon LR, Wüst RAJ
Diffusion of HTO, ³⁶Cl and ²²Na in the Mesozoic rocks of northern Switzerland. II: data interpretation in terms of an electrical double layer model
Applied Geochemistry. 2024; 162: 105842 (9 pp.). https://doi.org/10.1016/j.apgeochem.2023.105842
DORA PSI

Goethals J, De Windt L, Miron GD, Wittebroodt C, Abdelouas A
Anoxic corrosion of carbon steel in high pH cementitious media and high temperature conditions: new insights on the formation of (Fe,Al)Si-hydrogarnet corrosion product
Corrosion Science. 2024; 237: 112318 (18 pp.). https://doi.org/10.1016/j.corsci.2024.112318
DORA PSI

Gysi AP, Hurtig NC, Han HJ, Kindall EC, Guo X, Kulik DA, et al.
Reaction calorimetry and structural crystal properties of non-ideal binary rhabdophane solid solutions (Ce_1−xREE_xPO₄·nH₂O)
Geochimica et Cosmochimica Acta. 2024. https://doi.org/10.1016/j.gca.2024.04.034
DORA PSI

Hauser J, Miron GD, Kyas S, Leal AMM, Gunning J
Towards a model-based interpretation of measurements of mineralogical and chemical compositions
Mathematical Geosciences. 2024; 56: 1285-1302. https://doi.org/10.1007/s11004-023-10121-6
DORA PSI

He X, Peng H
Contact-point analysis of attached-wall cavitation evolution on chemically patterned surfaces using the lattice Boltzmann method
Chemical Engineering Science. 2024; 287: 119753 (16 pp.). https://doi.org/10.1016/j.ces.2024.119753
DORA PSI

Hu G, Prasianakis N, Churakov SV, Pfingsten W
Performance analysis of data-driven and physics-informed machine learning methods for thermal-hydraulic processes in Full-scale Emplacement experiment
Applied Thermal Engineering. 2024; 245: 122836 (17 pp.). https://doi.org/10.1016/j.applthermaleng.2024.122836
DORA PSI

Jenni A, Gimmi T, Mäder U
Coupling of porosity and diffusive transport in highly reactive systems: open issues of reactive transport modelling
Applied Geochemistry. 2024; 170: 106076 (12 pp.). https://doi.org/10.1016/j.apgeochem.2024.106076
DORA PSI

Jin H, Ghazizadeh S, Provis JL
Thermodynamic modelling of alkali-silica reactions in blended cements
Cement and Concrete Research. 2024; 181: 107543 (13 pp.). https://doi.org/10.1016/j.cemconres.2024.107543
DORA PSI

Jordan N, Thoenen T, Spahiu K, Kelling J, Starke S, Brendler V
A critical review of the solution chemistry, solubility, and thermodynamics of europium: recent advances on the Eu(III) hydrolysis
Coordination Chemistry Reviews. 2024; 510: 215702 (22 pp.). https://doi.org/10.1016/j.ccr.2024.215702
DORA PSI

Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
Stability and speciation of hydrated magnetite {111} surfaces from ab initio simulations with relevance for geochemical redox processes
Environmental Science and Technology. 2024; 58: 935-946. https://doi.org/10.1021/acs.est.3c07202
DORA PSI

Khatoonabadi M, Prasianakis NI, Mantzaras J
A pore-level 3D lattice Boltzmann simulation of mass transport and reaction in catalytic particles used for methane synthesis
International Journal of Heat and Mass Transfer. 2024; 221: 125025 (16 pp.). https://doi.org/10.1016/j.ijheatmasstransfer.2023.125025
DORA PSI

Kriven WM, Leonelli C, Provis JL, Boccaccini AR, Attwell C, Ducman VS, et al.
Why geopolymers and alkali-activated materials are key components of a sustainable world: a perspective contribution
Journal of the American Ceramic Society. 2024; 107(8): 5159-5177. https://doi.org/10.1111/jace.19828
DORA PSI

Li M, Zhu X, Zhang Y, Tsang DCW
A multi-phase mechanical model of biochar–cement composites at the mesoscale
Computer-aided Civil and Infrastructure Engineering. 2024: 1-21. https://doi.org/10.1111/mice.13307
DORA PSI

Lothenbach B, Nedyalkova L, Wieland E, Mäder U, Rojo H, Tits J
Sorption of Se(VI) and Se(IV) on AFm phases
Applied Geochemistry. 2024; 175: 106177 (15 pp.). https://doi.org/10.1016/j.apgeochem.2024.106177
DORA PSI

Ma B, Provis JL, Wang D, Kosakowski G
The essential role of cement-based materials in a radioactive waste repository
npj Materials Sustainability. 2024; 2: 21 (8 pp.). https://doi.org/10.1038/s44296-024-00025-9
DORA PSI

Marques Fernandes M, Mazurek M, Wersin P, Wüst R, Baeyens B
Cation-exchange properties of the Mesozoic sedimentary sequence of Northern Switzerland and modelling of the Opalinus Clay porewater
Applied Geochemistry. 2024; 162: 105852 (13 pp.). https://doi.org/10.1016/j.apgeochem.2023.105852
DORA PSI

Marsh ATM, Brown AP, Freeman HM, Neumann A, Walkley B, Pendlowski H, et al.
Mineralogical characteristics influence the structure and pozzolanic reactivity of thermally and mechano-chemically activated meta-kaolinites
Journal of Materials Chemistry A. 2024; 12(36): 24260-24277. https://doi.org/10.1039/d4ta02545h
DORA PSI

Mitchell RL, Holwell A, Torelli G, Provis J, Selvaranjan K, Geddes D, et al.
Cements and concretes materials characterisation using machine-learning-based reconstruction and 3D quantitative mineralogy via X-ray microscopy
Journal of Microscopy. 2024; 29: 137-145. https://doi.org/10.1111/jmi.13278
DORA PSI

Mokos A, Patel RA, Karalis K, Churakov SV, Prasianakis NI
Surface controlled mechanism of water boiling for nuclear reactor fuel assembly
International Journal of Heat and Mass Transfer. 2024; 230: 125747 (15 pp.). https://doi.org/10.1016/j.ijheatmasstransfer.2024.125747
DORA PSI

Pan R, Gysi AP, Miron GD, Zhu C
Optimized thermodynamic properties of REE aqueous species (REE³⁺ and REEOH²⁺) and experimental database for modeling the solubility of REE phosphate minerals (monazite, xenotime, and rhabdophane) from 25 to 300 °C
Chemical Geology. 2024; 643: 121817 (21 pp.). https://doi.org/10.1016/j.chemgeo.2023.121817
DORA PSI

Peng H, He X
Modeling inception and evolution of near-wall vapor thermo-cavitation bubbles via a lattice Boltzmann method
International Journal of Hydrogen Energy. 2024; 49(Part B): 828-849. https://doi.org/10.1016/j.ijhydene.2023.09.092
DORA PSI

Peng H, Fei L, He X, Carmeliet J, Churakov SV, Prasianakis NI
Three-dimensional modelling of cavitation bubble collapse using non-orthogonal multiple-relaxation-time lattice Boltzmann method
Ocean Engineering. 2024; 294: 116720 (19 pp.). https://doi.org/10.1016/j.oceaneng.2024.116720
DORA PSI

Perrot A, Jacquet Y, Caron JF, Mesnil R, Ducoulombier N, De Bono V, et al.
Snapshot on 3D printing with alternative binders and materials: earth, geopolymers, gypsum and low carbon concrete
Cement and Concrete Research. 2024; 185: 107651(18 pp.). https://doi.org/10.1016/j.cemconres.2024.107651
DORA PSI

Pothanamkandathil V, Neumann A, Thompson A, Gorski CA
Redox properties of structural Fe in clay minerals: 4. Reinterpreting redox curves by accounting for electron transfer and structural rearrangement kinetics
Environmental Science and Technology. 2024; 58: 19702-19713. https://doi.org/10.1021/acs.est.4c07835
DORA PSI

Prasianakis NI
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification
IUCrJ. 2024; 11(Pt 5): 647-648. https://doi.org/10.1107/S2052252524008157
DORA PSI

Provis JL, Putra Jaya R, Napoli A, Kanellopoulos A
Editorial: 2022 Retrospective: structural materials
Frontiers in Materials. 2024; 11: 1401396 (2 pp.). https://doi.org/10.3389/fmats.2024.1401396
DORA PSI

Provis JL
Material durability, material failure, and material investment - the complexity of concrete
Communications Engineering. 2024; 3(1): 23 (3 pp.). https://doi.org/10.1038/s44172-024-00172-w
DORA PSI

Provis JL, Bernal SA, Zhang Z
The decarbonization of construction—How can alkali-activated materials contribute?
Engineering. 2024; 37: 18-21. https://doi.org/10.1016/j.eng.2023.09.014
DORA PSI

Qian Y, Scheinost AC, Grangeon S, Hoving A, Churakov SV, Marques Fernandes M
Influence of structural Fe content in clay minerals on selenite redox reactions: kinetics and structural transformations
Geochimica et Cosmochimica Acta. 2024; 377: 19-33. https://doi.org/10.1016/j.gca.2024.05.012
DORA PSI

Qu F, Zhang Y, Zhu X, Xu W, Poon CS, Li W, et al.
Roles of wood waste biochar for chloride immobilization in GGBS-blended cement composites
Construction and Building Materials. 2024; 411: 134389 (15 pp.). https://doi.org/10.1016/j.conbuildmat.2023.134389
DORA PSI

Roza-Llera A, Di Lorenzo F, Churakov SV, Jiménez A, Fernández-Díaz L
Pb removal efficiency by calcium carbonates: biogenic versus abiogenic materials
Crystal Growth and Design. 2024; 24(1): 79-92. https://doi.org/10.1021/acs.cgd.3c00517
DORA PSI

Sarraf F, Hadian A, Gfeller F, Churakov SV, Clemens F
Crosslinking and pyrolysis of a methyl-silsesquioxane: Effect of heating rate on fabrication of polymer derived mullite ceramics using thermoplastic shaping
Materials and Design. 2024; 237: 112578 (13 pp.). https://doi.org/10.1016/j.matdes.2023.112578
DORA PSI

Sreenivasan H, Bernard E, Santos HS, Nguyen H, Moukannaa S, Adediran A, et al.
A critical review of magnesium silicate hydrate (M-S-H) phases for binder applications
Cement and Concrete Research. 2024; 178: 107462 (27 pp.). https://doi.org/10.1016/j.cemconres.2024.107462
DORA PSI

Stefanini L, Walkley B, Provis JL
Basic oxygen furnace (BOF) slag as an additive in sodium carbonate-activated slag cements
Materials and Structures. 2024; 57(7): 153 (14 pp.). https://doi.org/10.1617/s11527-024-02425-8
DORA PSI

Stefanini L, Ansari D, Walkley B, Provis JL
Characterisation of calcined waste clays from kaolinite extraction in alkali-activated GGBFS blends
Materials Today Communications. 2024; 38: 107777 (17 pp.). https://doi.org/10.1016/j.mtcomm.2023.107777
DORA PSI

Tits J, Curti E, Laube A, Wieland E, Provis JL
Sorption of ³²Si and ⁴⁵Ca by isotopic exchange during recrystallisation of cement phases
Applied Geochemistry. 2024; 173: 106117 (15 pp.). https://doi.org/10.1016/j.apgeochem.2024.106117
DORA PSI

Van Laer L, Aertsens M, Maes N, Van Loon LR, Glaus MA, Wüst RAJ
Diffusion of HTO, ³⁶Cl and ²²Na in the Mesozoic rocks of Northern Switzerland: III. Cross-lab comparison of diffusion measurements on argillaceous twin samples
Applied Geochemistry. 2024; 160: 105840 (10 pp.). https://doi.org/10.1016/j.apgeochem.2023.105840
DORA PSI

Vigor JE, Prentice DP, Xiao X, Bernal SA, Provis JL
The pore structure and water absorption in Portland/slag blended hardened cement paste determined by synchrotron X-ray microtomography and neutron radiography
RSC Advances. 2024; 14(7): 4389-4405. https://doi.org/10.1039/D3RA06489A
DORA PSI

Wang D, Ma B, Pang L, Wang Q
Alkali-activated blast furnace ferronickel slag for Cr immobilization
Cement and Concrete Composites. 2024; 150: 105560 (10 pp.). https://doi.org/10.1016/j.cemconcomp.2024.105560
DORA PSI

Wang L, Xia Y, Zhang Y, Guo B, Sun C, Ma B, et al.
Introducing reactive magnesia to activate chloride/sulfate in waste incinerator fly ash for immobilization of potentially toxic elements
ACS Sustainable Chemistry and Engineering. 2024; 12: 9602-9611. https://doi.org/10.1021/acssuschemeng.4c00522
DORA PSI

Wei X, Shi X, Yang M, Tan Q, Xu Z, Ma B, et al.
Phosphate and illite colloid pose a synergistic risk of enhanced uranium transport in groundwater: a challenge for phosphate immobilization remediation of uranium contaminated environmental water
Water Research. 2024; 255: 121514 (10 pp.). https://doi.org/10.1016/j.watres.2024.121514
DORA PSI

Wolffers M, Kulik DA, Miron G-D, Eggenberger U, Churakov SV
Thermodynamic model of MSWI flue gas cooling path: Effect of flue gas composition on heavy metal binding forms
Waste Management and Research. 2024; 42(3): 273-284. https://doi.org/10.1177/0734242X231178213
DORA PSI

Xia Y, Shi D, Wang J, Zhao Y, Liu M, Yu K, et al.
Effects of colemanite, heavy aggregates and lead fibers on physical mechanics and radiation shielding properties of high-performance radiation shielding concrete
Journal of Building Engineering. 2024; 96: 110496 (24 pp.). https://doi.org/10.1016/j.jobe.2024.110496
DORA PSI

Yang Y, Patel RA, Prasianakis NI, Churakov SV, Deissmann G, Bosbach D
Elucidating the role of water films on solute diffusion in unsaturated porous media by improved pore-scale modeling
Vadose Zone Journal. 2024; 23(3): e20321 (14 pp.). https://doi.org/10.1002/vzj2.20321
DORA PSI

Yang Q, He X, Peng H
Lattice Boltzmann modelling of multicomponent and multiphase flow with high density ratio
European Journal of Mechanics: B/Fluids. 2024; 105: 14-24. https://doi.org/10.1016/j.euromechflu.2023.12.014
DORA PSI

Yang Y, Churakov SV, Patel RA, Prasianakis N, Deissmann G, Bosbach D, et al.
Pore-scale modeling of water and ion diffusion in partially saturated clays
Water Resources Research. 2024; 60(1): e2023WR035595 (23 pp.). https://doi.org/10.1029/2023WR035595
DORA PSI

Zhang Y, Zhu X, Ma B, Wang L, Yan J, Tsang DCW
Insights into microstructural alterations in alkali-activated materials incorporating municipal solid waste incineration fly ash
Construction and Building Materials. 2024; 425: 136129 (11 pp.). https://doi.org/10.1016/j.conbuildmat.2024.136129
DORA PSI

Zwahlen C, Gimmi T, Jenni A, Kiczka M, Mazurek M, Van Loon LR, et al.
Chloride accessible porosity fractions across the Jurassic sedimentary rocks of northern Switzerland
Applied Geochemistry. 2024; 162: 105841 (14 pp.). https://doi.org/10.1016/j.apgeochem.2023.105841
DORA PSI

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

Bernard E, Nguyen H, Kawashima S, Lothenbach B, Manzano H, Provis J, et al.
MgO‐based cements – current status and opportunities
RILEM Technical Letters. 2023; 8: 65-78. https://doi.org/10.21809/rilemtechlett.2023.177
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

Chen P, Churakov SV, Glaus M, Van Loon LR
Impact of Fe(II) on ⁹⁹Tc diffusion behavior in illite
Applied Geochemistry. 2023; 156: 105759 (9 pp.). https://doi.org/10.1016/j.apgeochem.2023.105759
DORA PSI

Chen Y, Miranda de Lima L, Li Z, Ma B, Lothenbach B, Ying S, et al.
Synthesis, characterization and solubility of sodium aluminosilicate hydrate (N-A-S-H) gel
In: Further reduction of CO2-emission and circularity in the cement and concrete industry. Vol. 2. Duesseldorf: ICCC Permanent Secretariat; 2023:294-297.
DORA PSI

Chidiac TJ, Ukrainczyk N, Prentice DP, Provis JL
Probabilistic service life prediction of alkali activated concretes exposed to chloride induced corrosion
Journal of Advanced Concrete Technology. 2023; 21(12): 1020-1035. https://doi.org/10.3151/jact.21.1020
DORA PSI

He X, Peng H, Zhang J
A lattice Boltzmann investigation of liquid viscosity effects on the evolution of a cavitation bubble attached to chemically patterned walls
Physics of Fluids. 2023; 35(9): 093303 (15 pp.). https://doi.org/10.1063/5.0169239
DORA PSI

He X, Song X, Peng H, Yuan H
A lattice Boltzmann study of the thermodynamics of an interaction between two cavitation bubbles
Discrete and Continuous Dynamical Systems-Series S. 2023. https://doi.org/10.3934/dcdss.2023156
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
DORA PSI

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

Hu G, Pfingsten W
Machine learning-assisted heat transport modelling for full-scale emplacement experiment at Mont Terri underground laboratory
International Journal of Heat and Mass Transfer. 2023; 213: 124290 (22 pp.). https://doi.org/10.1016/j.ijheatmasstransfer.2023.124290
DORA PSI

Jäger T, Keup J, Prasianakis NI, Leyer S
Theoretical and numerical constant mean curvature surface and liquid entry pressure calculations for a combined pillar-pore structure
Coatings. 2023; 13(5): 865 (18 pp.). https://doi.org/10.3390/coatings13050865
DORA PSI

Jäger T, Mokos A, Prasianakis NI, Leyer S
Validating the transition criteria from the Cassie-Baxter to the Wenzel state for periodically pillared surfaces with lattice Boltzmann simulations
ACS Omega. 2023; 9: 10592-10601. https://doi.org/10.1021/acsomega.3c08862
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

Krejci P, Gimmi T, Van Loon LR, Glaus M
Relevance of diffuse-layer, Stern-layer and interlayers for diffusion in clays: a new model and its application to Na, Sr, and Cs data in bentonite
Applied Clay Science. 2023; 244: 107086 (12 pp.). https://doi.org/10.1016/j.clay.2023.107086
DORA PSI

Marques Fernandes M, Klinkenberg M, Baeyens B, Bosbach D, Brandt F
Adsorption of Ba and ²²⁶Ra on illite: a comparative experimental and modelling study
Applied Geochemistry. 2023; 159: 105815 (18 pp.). https://doi.org/10.1016/j.apgeochem.2023.105815
DORA PSI

Mazurek M, Gimmi T, Zwahlen C, Aschwanden L, Gaucher EC, Kiczka M, et al.
Swiss deep drilling campaign 2019-2022: geological overview and rock properties with focus on porosity and pore-space architecture
Applied Geochemistry. 2023; 159: 105839 (18 pp.). https://doi.org/10.1016/j.apgeochem.2023.105839
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
DORA PSI

Mundra S, Tits J, Wieland E, Angst UM
Aerobic and anaerobic oxidation of ferrous ions in near-neutral solutions
Chemosphere. 2023; 335: 138955 (12 pp.). https://doi.org/10.1016/j.chemosphere.2023.138955
DORA PSI

Owusu JP, Karalis K, Prasianakis NI, Churakov SV
Diffusion and gas flow dynamics in partially saturated smectites
Journal of Physical Chemistry C. 2023; 127(29): 14425-14438. https://doi.org/10.1021/acs.jpcc.3c02264
DORA PSI

Poonoosamy J, Obaied A, Deissmann G, Prasianakis NI, Kindelmann M, Wollenhaupt B, et al.
Microfluidic investigation of pore-size dependency of barite nucleation
Communications Chemistry. 2023; 6: 250 (12 pp.). https://doi.org/10.1038/s42004-023-01049-3
DORA PSI

Qian Y, Scheinost AC, Grangeon S, Greneche J-M, Hoving A, Bourhis E, et al.
Oxidation state and structure of Fe in nontronite: from oxidizing to reducing conditions
ACS Earth and Space Chemistry. 2023; 7(10): 1868-1881. https://doi.org/10.1021/acsearthspacechem.3c00136
DORA PSI

Sarraf F, Churakov SV, Clemens F
Preceramic polymers for additive manufacturing of silicate ceramics
Polymers. 2023; 15(22): 4360 (29 pp.). https://doi.org/10.3390/polym15224360
DORA PSI

Van Loon LR, Bunic P, Frick S, Glaus MA, Wüst RAJ
Diffusion of HTO, ³⁶Cl and ²²Na in the Mesozoic rocks of northern Switzerland: I. effective diffusion coefficients and capacity factors across the heterogeneous sediment sequences
Applied Geochemistry. 2023; 159: 105843 (15 pp.). https://doi.org/10.1016/j.apgeochem.2023.105843
DORA PSI

Wei X, Pan D, Tan Q, Shi X, Hou J, Tang Q, et al.
Surface charge property governing co-transport of illite colloids and Eu(III) in saturated porous media
Chinese Chemical Letters. 2023; 34(11): 108275 (7 pp.). https://doi.org/10.1016/j.cclet.2023.108275
DORA PSI

Wersin P, Gimmi T, Ma J, Mazurek M, Zwahlen C, Aschwanden L, et al.
Porewater profiles of Cl and Br in boreholes penetrating the Mesozoic sequence in northern Switzerland
Applied Geochemistry. 2023; 159: 105845 (14 pp.). https://doi.org/10.1016/j.apgeochem.2023.105845
DORA PSI

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
DORA PSI

Yan Y, Bernard E, Miron GD, Rentsch D, Ma B, Scrivener K, et al.
Kinetics of Al uptake in synthetic calcium silicate hydrate (C-S-H)
Cement and Concrete Research. 2023; 172: 107250 (39 pp.). https://doi.org/10.1016/j.cemconres.2023.107250
DORA PSI

Yang S, Liu D, Yang Z, Xu J, Li Y
Experimental insight into the dissolution behavior and interaction of key components in shale-persulfate system
Gas Science and Engineering. 2023; 110: 204867 (11 pp.). https://doi.org/10.1016/j.jgsce.2022.204867
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

Cametti G, Roos DP, Prieur D, Scheinost AC, Churakov SV
Pb_x(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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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.
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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.
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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.
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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.
DORA PSI

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

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
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.
DORA PSI

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.
DORA PSI

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
DORA PSI

Di Lorenzo F, Steiner K, Churakov SV
The effect of pH, ionic strength and the presence of Pb^II 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
DORA PSI

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
DORA PSI

Geng G, Barbotin S, Shakoorioskooie M, Shi Z, Leemann A, Sanchez DF, et al.
An in-situ 3D micro-XRD investigation of water uptake by alkali-silica-reaction (ASR) product
Cement and Concrete Research. 2021; 141: 106331 (8 pp.). https://doi.org/10.1016/j.cemconres.2020.106331
DORA PSI

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
DORA PSI

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
DORA PSI

Jaquenoud M, Elam WT, Grundl T, Gimmi T, Jakob A, Schefer S, et al.
In-situ X-ray fluorescence to investigate iodide diffusion in opalinus clay: demonstration of a novel experimental approach
Chemosphere. 2021; 269: 128674 (11 pp.). https://doi.org/10.1016/j.chemosphere.2020.128674
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

Kiselev D, Baumann P, Duperrex P, Jollet S, Kettle P-R, Knecht A, et al.
Progress and challenges of the PSI meson targets and relevant systems
In: Endo H, ed. Proceedings of the 3rd J-PARC symposium (J-PARC2019). Vol. 33. JPS conference proceedings. Tokio: Physical Society of Japan; 2021:011102 (8 pp.). https://doi.org/10.7566/JPSCP.33.011102
DORA PSI

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
DORA PSI

Krattiger N, Lothenbach B, Churakov SV
Sorption and electrochemical properties of ASR products and C-S-H: a comparative modelling study
In: Pichler BLA, McDonald PJ, Lothenbach B, Scrivener K, Bortolotti V, Ben Haha M, eds. ERICA CASH II final conference. Wien: Technische Universität Wien; 2021:69-70.
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

Ma B, Fernandez-Martinez A, Mancini A, Lothenbach B
Spectroscopic investigations on structural incorporation pathways of Fe^III into zeolite frameworks in cement-relevant environments
Cement and Concrete Research. 2021; 140: 106304 (14 pp.). https://doi.org/10.1016/j.cemconres.2020.106304
DORA PSI

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
DORA PSI

Mancini A, Wieland E, Geng G, Lothenbach B, Wehrli B, Dähn R
Fe(II) interaction with cement phases: method development, wet chemical studies and X-ray absorption spectroscopy
Journal of Colloid and Interface Science. 2021; 588: 692-704. https://doi.org/10.1016/j.jcis.2020.11.085
DORA PSI

Mancini A, Lothenbach B, Geng G, Grolimund D, Sanchez DF, Fakra SC, et al.
Iron speciation in blast furnace slag cements
Cement and Concrete Research. 2021; 140: 106287 (18 pp.). https://doi.org/10.1016/j.cemconres.2020.106287
DORA PSI

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
DORA PSI

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
DORA PSI

Molins S, Soulaine C, Prasianakis NI, Abbasi A, Poncet P, Ladd AJC, et al.
Simulation of mineral dissolution at the pore scale with evolving fluid-solid interfaces: review of approaches and benchmark problem set
Computational Geosciences. 2021; 25: 1285-1318. https://doi.org/10.1007/s10596-019-09903-x
DORA PSI

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
DORA PSI

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
DORA PSI

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
DORA PSI

Patel RA, Churakov SV, Prasianakis NI
A multi-level pore scale reactive transport model for the investigation of combined leaching and carbonation of cement paste
Cement and Concrete Composites. 2021; 115: 103831 (18 pp.). https://doi.org/10.1016/j.cemconcomp.2020.103831
DORA PSI

Patel RA, Prasianakis NI
Pore-scale numerical modeling tools for improving efficiency of direct carbon capture in compacts
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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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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
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
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