Publications Current Year

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
Damiani LH, Kosakowski G, Vinsot A, Churakov SV
Mont Terri HT experiment: modelling of gas transfer between a borehole and claystone
Environmental Geotechnics. 2021. https://doi.org/10.1680/jenge.21.00061
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
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, 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. Vol. 1. Lisboa: Laboratório Nacional de Engenharia Civil; 2021:15-23.
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
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; 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
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
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