2021

  • 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 PbII on the formation of calcium carbonate from homogenous alkaline solutions at room temperature
    Minerals. 2021; 11(7): 783 (15 pp.). https://doi.org/10.3390/min11070783
    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 FeIII into zeolite frameworks in cement-relevant environments
    Cement and Concrete Research. 2021; 140: 106304 (14 pp.). https://doi.org/10.1016/j.cemconres.2020.106304
    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