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LES Publication List (since 2018)

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
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
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
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
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
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
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, 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
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
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
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
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 Pb^II 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
DORA PSI
Zhou Y, Orozco CA, Duque-Redondo E, Manzano H, Geng G, Feng P, et al.
Modification of poly(ethylene glycol) on the microstructure and mechanical properties of calcium silicate hydrates
Cement and Concrete Research. 2019; 115: 20-30. https://doi.org/10.1016/j.cemconres.2018.10.001
DORA PSI
Baeyens B, Marques Fernandes M
Adsorption of heavy metals including radionuclides
In: Schoonheydt R, Johnston CT, Bergaya F, eds. Surface and interface chemistry of clay minerals. Developments in clay science. Amsterdam: Elsevier; 2018:125-172. https://doi.org/10.1016/B978-0-08-102432-4.00005-6
DORA PSI
Bestel M, Glaus MA, Frick S, Gimmi T, Juranyi F, Van Loon LR, et al.
Combined tracer through-diffusion of HTO and ²²Na through Na-montmorillonite with different bulk dry densities
Applied Geochemistry. 2018; 93: 158-166. https://doi.org/10.1016/j.apgeochem.2018.04.008
DORA PSI
Chen Y, Glaus MA, Van Loon LR, Mäder U
Transport behaviour of low molecular weight organic compounds in multi-mineral clay systems. A comparison between measured and predicted values
Applied Clay Science. 2018; 165: 247-256. https://doi.org/10.1016/j.clay.2018.08.004
DORA PSI
Chen Y, Glaus MA, Van Loon LR, Mäder U
Transport of low molecular weight organic compounds in compacted illite and kaolinite
Chemosphere. 2018; 198: 226-237. https://doi.org/10.1016/j.chemosphere.2018.01.137
DORA PSI
Churakov SV, Liu X
Quantum-chemical modelling of clay mineral surfaces and clay mineral-surface-adsorbate interactions
In: Schoonheydt R, Johnston CT, Bergaya F, eds. Surface and interface chemistry of clay minerals. Developments in clay science. Amsterdam: Elsevier; 2018:49-87. https://doi.org/10.1016/B978-0-08-102432-4.00003-2
DORA PSI
Churakov SV, Prasianakis NI
Review of the current status and challenges for a holistic process-based description of mass transport and mineral reactivity in porous media
American Journal of Science. 2018; 318(9): 921-948. https://doi.org/10.2475/09.2018.03
DORA PSI
Cvetković BZ, Salazar G, Kunz D, Szidat S, Wieland E
Analysis of ¹⁴C-bearing compounds released by the corrosion of irradiated steel using accelerator mass spectrometry
Analyst. 2018; 143(13): 3059-3067. https://doi.org/10.1039/c8an00237a
DORA PSI
Cvetković BZ, Rothardt J, Büttler A, Kunz D, Schlotterbeck G, Wieland E
Formation of low-molecular-weight organic compounds during anoxic corrosion of zero-valent iron
Environmental Engineering Science. 2018; 35(5): 447-461. https://doi.org/10.1089/ees.2017.0216
DORA PSI
Cvetković BZ, Salazar G, Kunz D, Tits J, Szidat S, Wieland E
Quantification of dissolved organic ¹⁴C-containing compounds by accelerator mass spectrometry in a corrosion experiment with irradiated steel
Radiocarbon. 2018; 60(6): 1711-1727. https://doi.org/10.1017/RDC.2018.90
DORA PSI
Endrizzi F, Gaona X, Marques Fernandes M, Baeyens B, Altmaier M
Solubility and hydrolysis of U(VI) in 0.5 mol/kg NaCl solutions at T = 22 and 80 °C
The Journal of Chemical Thermodynamics. 2018; 120: 45-53. https://doi.org/10.1016/j.jct.2018.01.006
DORA PSI
Fazeli H, Patel R, Hellevang H
Effect of pore-scale mineral spatial heterogeneity on chemically induced alterations of fractured rock: a lattice Boltzmann study
Geofluids. 2018; 2018: 6046182 (28 pp.). https://doi.org/10.1155/2018/6046182
DORA PSI
Geng G, Vasin RN, Li J, Abdolhosseini Qomi MJ, Yan J, Wenk H-R, et al.
Preferred orientation of calcium aluminosilicate hydrate induced by confined compression
Cement and Concrete Research. 2018; 113: 186-196. https://doi.org/10.1016/j.cemconres.2018.09.002
DORA PSI
Geng G, Myers RJ, Yu Y-S, Shapiro DA, Winarski R, Levitz PE, et al.
Synchrotron x-ray nanotomographic and spectromicroscopic study of the tricalcium aluminate hydration in the presence of gypsum
Cement and Concrete Research. 2018; 111: 130-137. https://doi.org/10.1016/j.cemconres.2018.06.002
DORA PSI
Gimmi T, Alt-Epping P
Simulating Donnan equilibria based on the Nernst-Planck equation
Geochimica et Cosmochimica Acta. 2018; 232: 1-13. https://doi.org/10.1016/j.gca.2018.04.003
DORA PSI
Gysi AP, Harlov D, Miron GD
The solubility of monazite (CePO₄), SmPO₄, and GdPO₄ in aqueous solutions from 100 to 250 °C
Geochimica et Cosmochimica Acta. 2018; 242: 143-164. https://doi.org/10.1016/j.gca.2018.08.038
DORA PSI
Heberling F, Metz V, Böttle M, Curti E, Geckeis H
Barite recrystallization in the presence of ²²⁶Ra and ¹³³Ba
Geochimica et Cosmochimica Acta. 2018; 232: 124-139. https://doi.org/10.1016/j.gca.2018.04.007
DORA PSI
Huang Y, Shao H, Wieland E, Kolditz O, Kosakowski G
A new approach to coupled two-phase reactive transport simulation for long-term degradation of concrete
Construction and Building Materials. 2018; 190: 805-829. https://doi.org/10.1016/j.conbuildmat.2018.09.114
DORA PSI
Krejci P, Gimmi T, Van Loon L
Modelling transport of sorbed species in clays: a case example of cesium in Opalinus Clay
Presented at: Computational methods for water resources XXII (CMWR 2018); June 3-7, 2018; Saint-Malo, France.
DORA PSI
Kurganskaya I, Churakov SV
Carbonate dissolution mechanisms in the presence of electrolytes revealed by grand canonical and kinetic Monte Carlo modeling
Journal of Physical Chemistry C. 2018; 122(51): 29285-29297. https://doi.org/10.1021/acs.jpcc.8b08986
DORA PSI
Lösch H, Tits J, Huittinen N
Uranium(VI) complexation with aqueous silicates in the acidic to alkaline pH-range
In: Plutonium futures: the science 2018. La Grange Park, USA: American Nuclear Society (ANS); 2018:161-162.
DORA PSI
Mancini A, Wieland E, Lothenbach B, Dähn R, Wehrli B
Interaction of Fe(II, III) with cement phases in anoxic conditions
Presented at: NUWCEM 2018. Cement-based materials for nuclear wastes; October 24-26, 2018; Avignon, France.
DORA PSI
Mibus J, Diomidis N, Wieland E, Swanton S
CArbon-14 source term CAST. Final synthesis report on results from WP2 (D2.18)
sine loco: European Commission; 2018.
DORA PSI
Mibus J, Diomidis N, Wieland E, Swanton SW
Release and speciation of ¹⁴C during the corrosion of activated steel in deep geological repositories for the disposal of radioactive waste
Radiocarbon. 2018; 60(6): 1657-1670. https://doi.org/10.1017/RDC.2018.138
DORA PSI
Montoya V, Baeyens B, Glaus MA, Kupcik T, Marques Fernandes M, Van Laer L, et al.
Sorption of Sr, Co and Zn on illite: batch experiments and modelling including Co in-diffusion measurements on compacted samples
Geochimica et Cosmochimica Acta. 2018; 223: 1-20. https://doi.org/10.1016/j.gca.2017.11.027
DORA PSI
Necib S, Bucur C, Caes S, Cochin F, Cvetković BZ, Fulger M, et al.
Overview of ¹⁴C release from irradiated Zircaloys in geological disposal conditions
Radiocarbon. 2018; 60(6): 1757-1771. https://doi.org/10.1017/RDC.2018.137
DORA PSI
Patel RA, Perko J, Jacques D, De Schutter G, Ye G, Van Breugel K
A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching
Construction and Building Materials. 2018; 166: 158-170. https://doi.org/10.1016/j.conbuildmat.2018.01.114
DORA PSI