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Anharmonic effects on the dynamics of solid aluminium from <em>ab initio</em> simulations
Adams, D. J., Wang, L., Steinle-Neumann, G., Passerone, D., & Churakov, S. V. (2021). Anharmonic effects on the dynamics of solid aluminium from ab initio simulations. Journal of Physics: Condensed Matter, 33(17), 175501 (8 pp.). https://doi.org/10.1088/1361-648X/abc972
Cd&lt;sup&gt;2+&lt;/sup&gt; incorporation in small-pore LEV/ERI intergrown zeolites: a multi-methodological study
Cametti, G., Scheinost, A. C., & Churakov, S. V. (2021). Cd2+ incorporation in small-pore LEV/ERI intergrown zeolites: a multi-methodological study. Microporous and Mesoporous Materials, 313, 110835 (11 pp.). https://doi.org/10.1016/j.micromeso.2020.110835
Pb<sup>2+</sup> uptake by magnesite: the competition between thermodynamic driving force and reaction kinetics
Di Lorenzo, F., Arnold, T., & Churakov, S. V. (2021). Pb2+ uptake by magnesite: the competition between thermodynamic driving force and reaction kinetics. Minerals, 11(4), 415 (18 pp.). https://doi.org/10.3390/min11040415
Sorption and electrochemical properties of ASR products and C-S-H: a comparative modelling study
Krattiger, N., Lothenbach, B., & Churakov, S. V. (2021). Sorption and electrochemical properties of ASR products and C-S-H: a comparative modelling study. In B. L. A. Pichler, P. J. McDonald, B. Lothenbach, K. Scrivener, V. Bortolotti, & M. Ben Haha (Eds.), ERICA CASH II final conference (pp. 69-70). Technische Universität Wien.
Sorption and electrokinetic properties of ASR product and C-S-H: a comparative modelling study
Krattiger, N., Lothenbach, B., & Churakov, S. V. (2021). Sorption and electrokinetic properties of ASR product and C-S-H: a comparative modelling study. Cement and Concrete Research, 146, 106491 (11 pp.). https://doi.org/10.1016/j.cemconres.2021.106491
Coupling of multiscale lattice Boltzmann discrete-element method for reactive particle fluid flows
Maier, M. L., Patel, R. A., Prasianakis, N. I., Churakov, S. V., Nirschl, H., & Krause, M. J. (2021). Coupling of multiscale lattice Boltzmann discrete-element method for reactive particle fluid flows. Physical Review E, 103(3), 033306 (15 pp.). https://doi.org/10.1103/PhysRevE.103.033306
Immobilization of (aqueous) cations in low pH M-S-H cement
Marsiske, M. R., Debus, C., Di Lorenzo, F., Bernard, E., Churakov, S. V., & Ruiz-Agudo, C. (2021). Immobilization of (aqueous) cations in low pH M-S-H cement. Applied Sciences, 11(7), 2968 (18 pp.). https://doi.org/10.3390/app11072968
A multi-level pore scale reactive transport model for the investigation of combined leaching and carbonation of cement paste
Patel, R. A., Churakov, S. V., & Prasianakis, N. I. (2021). A multi-level pore scale reactive transport model for the investigation of combined leaching and carbonation of cement paste. Cement and Concrete Composites, 115, 103831 (18 pp.). https://doi.org/10.1016/j.cemconcomp.2020.103831
Atomic scale mechanism of clay minerals dissolution revealed by ab initio simulations
Schliemann, R., & Churakov, S. V. (2021). Atomic scale mechanism of clay minerals dissolution revealed by ab initio simulations. Geochimica et Cosmochimica Acta, 293, 438-460. https://doi.org/10.1016/j.gca.2020.10.026
Crystal structure of Ag-exchanged levyne intergrown with erionite: single-crystal X-ray diffraction and Molecular Dynamics simulations
Cametti, G., & Churakov, S. V. (2020). Crystal structure of Ag-exchanged levyne intergrown with erionite: single-crystal X-ray diffraction and Molecular Dynamics simulations. American Mineralogist, 105(11), 1631-1638. https://doi.org/10.2138/am-2020-7500
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
Cametti, G., Scheinost, A. C., & Churakov, S. V. (2020). 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, 5(49), 31774-31783. https://doi.org/10.1021/acsomega.0c04455
Fundamental research on radiochemistry of geological nuclear waste disposal
Churakov, S. V., Hummel, W., & Marques Fernandes, M. (2020). Fundamental research on radiochemistry of geological nuclear waste disposal. Chimia, 74(12), 1000-1009. https://doi.org/10.2533/CHIMIA.2020.1000
A framework for reactive transport modeling using FEniCS-Reaktoro: governing equations and benchmarking results
Damiani, L. H., Kosakowski, G., Glaus, M. A., & Churakov, S. V. (2020). A framework for reactive transport modeling using FEniCS-Reaktoro: governing equations and benchmarking results. Computational Geosciences, 24, 1071-1085. https://doi.org/10.1007/s10596-019-09919-3
The role of interfaces in controlling Pb&lt;sup&gt;2+&lt;/sup&gt; removal by calcium carbonate minerals
Di Lorenzo, F., Cametti, G., Vanhecke, D., & Churakov, S. V. (2020). The role of interfaces in controlling Pb2+ removal by calcium carbonate minerals. Crystal Growth and Design, 20(9), 6157-6169. https://doi.org/10.1021/acs.cgd.0c00906
Atomistic structure of alkali-silica reaction products refined from X-ray diffraction and micro X-ray absorption data
Geng, G., Shi, Z., Leemann, A., Borca, C., Huthwelker, T., Glazyrin, K., … Wieland, E. (2020). Atomistic structure of alkali-silica reaction products refined from X-ray diffraction and micro X-ray absorption data. Cement and Concrete Research, 129, 105958 (11 pp.). https://doi.org/10.1016/j.cemconres.2019.105958
Mechanical behavior and phase change of alkali-silica reaction products under hydrostatic compression
Geng, G., Shi, Z., Leemann, A., Glazyrin, K., Kleppe, A., Daisenberger, D., … Dähn, R. (2020). Mechanical behavior and phase change of alkali-silica reaction products under hydrostatic compression. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 76(4), 674-682. https://doi.org/10.1107/S205252062000846X
Iron adsorption on clays inferred from atomistic simulations and X-ray absorption spectroscopy
Kéri, A., Dähn, R., Marques Fernandes, M., Scheinost, A. C., Krack, M., & Churakov, S. V. (2020). Iron adsorption on clays inferred from atomistic simulations and X-ray absorption spectroscopy. Environmental Science and Technology, 54(19), 11886-11893. https://doi.org/10.1021/acs.est.9b07962
Evolution of HTO and &lt;sup&gt;36&lt;/sup&gt;Cl&lt;sup&gt;-&lt;/sup&gt; diffusion through a reacting cement-clay interface (OPC paste-Na montmorillonite) over a time of six years
Luraschi, P., Gimmi, T., Van Loon, L. R., Shafizadeh, A., & Churakov, S. V. (2020). Evolution of HTO and 36Cl- diffusion through a reacting cement-clay interface (OPC paste-Na montmorillonite) over a time of six years. Applied Geochemistry, 119, 104581 (13 pp.). https://doi.org/10.1016/j.apgeochem.2020.104581
Neural network based process coupling and parameter upscaling in reactive transport simulations
Prasianakis, N. I., Haller, R., Mahrous, M., Poonoosamy, J., Pfingsten, W., & Churakov, S. V. (2020). Neural network based process coupling and parameter upscaling in reactive transport simulations. Geochimica et Cosmochimica Acta, 291, 126-143. https://doi.org/10.1016/j.gca.2020.07.019
Time-resolved porosity changes at cement-clay interfaces derived from neutron imaging
Shafizadeh, A., Gimmi, T., Van Loon, L. R., Kaestner, A. P., Mäder, U. K., & Churakov, S. V. (2020). Time-resolved porosity changes at cement-clay interfaces derived from neutron imaging. Cement and Concrete Research, 127, 105924 (11 pp.). https://doi.org/10.1016/j.cemconres.2019.105924
 

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