Prof. Dr. Sergey Churakov

Laboratory Head

Paul Scherrer Institute
Forschungsstrasse 111
5232 Villigen PSI


2001 PhD thesis "Physical-chemical properties of complex natural fluids" (TU Berlin)

1997 M.S. Diploma in Applied Mathematics, Moscow State University

1996 M.S. Diploma in Geochemistry, Moscow State University


Since 2015 Full Professor of Mineralogy at the University of Bern

Since 2014 Head of Laboratory for Waste Management, PSI

2008 - 2015 Head of Transport Modelling Group, Laboratory for Waste Management, PSI

2004 - 2008 Research Scientist, Laboratory for Waste Management, PSI

2003 - 2004 Research Scientist in the Laboratoty of the Computational Chemistry and Applied Bioscience, ETHZ

2002 - 2003 Research Scientist at the Centro Svizzero di Calcolo, CSCS-Manno.

Research Interests

Multi-scale geochemical modelling of the transport and thermodynamic processes in porous media.

Ab initio and classical atomistic simulations of fluids, solids and fluid-solid interfaces, surface adsorption, chemical reactions on mineral surfaces.

Thermodynamic equilibrium in multi-component fluids at high pressures and temperatures.

Theoretical approaches in fluid phase equilibrium.

Adams D., 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.  [Link]

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. [Link]

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,  11083. [Link]

Schliemann R, Churakov SV (2021) Atomic scale mechanism of clay minerals dissolution revealed by ab initio simulations. Geochimica et Cosmochimica Acta. 293, 438-460. [Link]

Churakov S.V., Hummel W., Fernandes M. (2020) Fundamental Research on Radiochemistry of Geological Nuclear Waste Disposal. Chimia. 74(12),  1000-1009. [Link]

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. [Link]

Luraschi P., Gimmi T., Van Loon, L. R., Schafizadeh A.,  Churakov S.V.  (2020) Evolution of HTO and Cl-36(-) diffusion through a reacting cement-clay interface (OPC paste-Na montmorillonite) over a time of six years. Applied geochemistry,  119, 104581. [Link]

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, Special Issue on Microporous Mineral Phases, 105, 1631-1638. [Link]

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. [Link]

Geng G., Shi Z., Leemann A., Borca C., Huthwelker T., Glazyrin K., Pekov I.V., Churakov S.V., Lothenbach B., Dähn R., 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. [Link]

Geng G., Shi Z., Leemann A., Glazyrin K., Kleppe A., Daisenberger D., Churakov S.V., Lothenbach B., Wieland E., Dähn R. (2020) Mechanical behavior and phase change of alkali-silica reaction products under hydrostatic compression. Acta Crystallographica Section B, 76, 674-682. [Link]

Keri A., Dähn R., Marques Fernandes M., Scheinost A., Krack M., Churakov S.V. (2020) Iron Adsorption on Clays Inferred from Atomistic Simulations and X-ray Absorption Spectroscopy. Environmental Science and Technology, 54(9), 11886-11893. [Link]

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, pp.126-143. [Link]

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 Concrete Research, 127, 105924. [Link]

Yang G., Prasianakis N., Churakov S.V. (2020) Comparative Modeling of Ions and Solvent Properties in Ca-Na Montmorillonite by Atomistic Simulations and Fluid Density Functional Theory. Clays and clay minerals, 68(2), 100-11. [Link]

Damiani L., Kosakowski G., Glaus M., Churakov S.V. (2020) A framework for reactive transport modeling using FEniCS-Reaktoro: governing equations and benchmarking results. Computational geosciences, 24, 1071-1085. [Link]

Di Lorenzo F, Ruiz-Agudo C, Churakov SV (2019) The key effects of polymorphism during PbII uptake by calcite and aragonite CrystEngComm. 2019; 21(41): 6145-6155. [Link]

Cametti G., Scheinost A., Churakov, S.V. (2019) Structural Modifications and Thermal Stability of Cd2+-Exchanged Stellerite, a Zeolite with STI Framework Type. J. Phys. Chem. C. 123(41),  [Link]

Poonoosamy J. Westerwalbesloh C., Deissmann G., Mahrous M., Curti E., Churakov, S.V., Klinkenberg M., Kohlheyer D., von Lieres E., Bosbach D., Prasianakis N.  (2019) A microfluidic experiment and pore scale modelling diagnostics for assessing mineral precipitation and dissolution in confined spaces. Chemical Geology, 528, 119264. [Link]

Gimmi T., Churakov, S.V. (2019) Water retention and diffusion in unsaturated clays: Connecting atomistic and pore scale simulations. Applied Clay Science, 75, 169-183, 25236-25245. [Link]

Keri A, Dahn R., Krack M., Churakov, S.V. (2019) Characterization of Structural Iron in Smectites - An Ab Initio Based X-ray Absorption Spectroscopy Study. Envir. Sci & Tech, 53, 6877-6886. [Link]

Cametti G., Scheinost A., Churakov, S.V. (2019) Framework Modifications and Dehydration Path of a Ag+-Modified Zeolite with STI Framework Type. J. Phys. Chem. C., 123, 13651-13663. [Link]

Giordani M., Cametti G., Di Lorenzo F Churakov, S.V. (2019) Real-Time Observation of Fibrous Zeolites Reactivity in Contact with Simulated Lung Fluids (SLFs) Obtained by Atomic Force Microscope (AFM)., Minerals 9, 83. [Link].

Yang Y., Patel Ravi A., Churakov, S.V., Prasianakis, N.I., Kosakowski G., Wang M. (2019) Multiscale modeling of ion diffusion in cement paste: electrical double layer effects, Cement and Concrete Composites, 96, 55-65. [Link].

Giordani M., Cametti G., Di Lorenzo F., Churakov, S.V. (2019) Real-Time Observation of Fibrous Zeolites Reactivity in Contact with Simulated Lung Fluids (SLFs) Obtained by Atomic Force Microscope (AFM). Minerals, 9(2), 83. [Link]

Kurganskaya I., Churakov, S.V. (2018) Carbonates dissolution mechanisms in the presence of electrolytes revealed by Grand Canonical and Kinetic Monte Carlo modelling. J. Phys. Chem. C., 122, 29285-29297. [Link]

Churakov, S.V., Liu, X. (2018) Quantum-chemical modelling of clay mineral surfaces and clay mineral–surface–adsorbate interactions, in: Schoonheydt, R., Johnston, C.T., Bergaya, F. (Eds.), Surface and Interface Chemistry of Clay Minerals. Elsevier, pp. 49-87. [Link]

Churakov, S.V., Prasianakis, N. I. (2018) 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 318, 921–948. [Link]

Prasianakis, N.I., Gatschet, M., Abbasi, A. Churakov, S.V. (2018) Upscaling strategies of porosity-permeability correlations in reacting environments from pore-scale simulations. Geofluids, 9260603-9260608 [Link]

Prasianakis, N. I., Curti, E., Kosakowski, G., Poonoosamy, J., Churakov, S.V. (2017) Deciphering pore-level precipitation mechanisms. Scientific Reports, 7. 13765. [Link]

Keri, A., Dahn, R., Krack, M., Churakov, S.V. (2017) Combined XAFS Spectroscopy and Ab Initio Study on the Characterization of Iron Incorporation by Montmorillonite. Environ. Sci. Technol., 51, 10585-10594. [Link]

Cametti, G., Armbruster, Th., Hermann, J., Churakov, S. V. (2017) Crystal structure and phase transition in noelbensonite: a multi-methodological study. Physics and Chemistry of Minerals. 44, p. 1-12. [Link]

Churakov S.V., Labbez Ch. (2017) Thermodynamics and Molecular Mechanism of Al Incorporation in Calcium Silicate Hydrates. Journal Physical Chemistry C, 121(8), 4412–4419. [Link]

Cametti, G., Churakov S.V., Armbruster, Th. (2017) Reinvestigation of the zemannite structure and its dehydration behavior: a single-crystal X-ray and atomistic simulation study. European Journal of Mineralogy, 28(6), 53-61. [Link]

Churakov S.V. (2016) Ab initio simulations of mineral surfaces: Recent advances in numerical methods and selected applications, In Highlights in Mineralogical Crystallography, Ed. Armbruster Th. and Danisi R., p. 75-108. De Gruyeter, 210 pp. ISBN 978-3-11-041704-3 [Link]

Shafizadeh, A., Gimmi, T., Van Loon, L., Kaestner, A., Lehmann, E., Maeder, U.K., Churakov, S.V. (2015) Quantification of Water Content Across a Cement-clay Interface Using High Resolution Neutron Radiography. Physics Procedia, 69, 516-23. [Link]

Faux D.A., Cachia S.-H. P., McDonald P.J., Bhatt J.S., Howlett N.C., Churakov S.V. (2015) Model for the interpretation of nuclear magnetic resonance relaxometry of hydrated porous silicate materials. Phys. Rev. E 91, 032311. [Link]

Kulasinski K., Keten S., Churakov S.V., Guyer R., Carmeliet J., Derome D. (2014) Molecular mechanism of moisture-induced transition in amorphous cellulose. ACS Macro Letter, 3, 1037−1040. [Link]

Bhatt J.S., McDonald P.J., Faux D.A., Howlett N.C., Churakov S.V. (2014) NMR relaxation parameters from molecular simulations of hydrated inorganic nanopores. International Journal of Quantum Chemistry, 114, 1220–1228. [Link]

Churakov S.V., Gimmi Th., Unruh T., Van Loon L., Juranyi F. (2014) Resolving diffusion in clay minerals at different time scales: Combination of experimental and modeling approaches. Applied Clay Science, 96, 36-44.[Link]

Churakov S.V., Labbez Ch., Pegado L., Sulpizi M. (2014) Intrinsic acidity of surface sites in calcium cilicate hydrates and its implication to their electrokinetic properties J. Phys. Chem. C, 118, 11752–11762. [Link]

Kulasinski K., Keten S., Churakov S.V., Derome D., Carmeliet J. (2014) A comparative molecular dynamics study of crystalline, paracrystalline and amorphous states of cellulose, Cellulose, 21, 1103-1116. [Link]

Pegado L., Labbez Ch., Churakov S.V. (2014) Mechanism of aluminium incorporation into C–S–H from ab initio calculations. J. Mater. Chem. A, 2, 3477-3483. [Link]

Churakov S.V. (2013) Mobility of Na and Cs on montmorillonite surface under partially saturated conditions. Environental Science and Technology, 47, 9816-9823. [Link]

Tyagi M., Gimmi Th., Churakov S.V. (2013) Multi-scale micro-structure generation strategy for up-scaling transport in clays. Advances in Water Resources, 59, 181-195. [Link]

Faux D.. McDonald P.J., Howlett N.C., Bhatt J.S., Churakov S.V. (2013) Nuclear-magnetic-resonance relaxometry of water in two and quasi-two dimensions. Physical Review E 87, 062309 [Link]

Churakov S.V., Daehn R. (2012) Zinc adsorption on clays inferred from atomistic simulations and EXAFS spectroscopy. Environental Science and Technology. 46, 5713-5719. [Link]

Aimoz L., Wieland E., Taviot-Gueho Ch., Daehn R., Vespa M., Churakov S.V. (2012) Structural insight into iodide uptake by AFm phases. Environental Science and Technology, 46, 3874-3881. [Link]

Hayek M., Kosakowski G., Jakob A., Churakov S.V. (2012) A class of analytical solutions for multi-dimensional multi-species diffusive transport coupled with precipitation-dissolution reactions and porosity changes. Water Resourises Ressearch, 48, W03525. [Link]

Aimoz L., Taviot-Guého Ch., Churakov S.V., Chukalina M., Dähn R., Curti E., Bordet P., Vespa M. (2012) Anion and cation order in iodide-bearing Mg/Zn-Al layered double hydroxides. Journal of Physical Chemistry C, 116, 5460-5475. [Link]

Witham F., Blundy J., Kohn S.C., Lesne P., Dixon J., Churakov S.V., Botcharnikov R. (2012) SolEx: A model for mixed COHSCl-volatile solubilities and exsolved gas compositions in basalt. Computers & Geosciences, 45, 87-97. [Link] [test link]

Hayek M., Kosakowski G., Churakov S.V. (2011) Exact analytical solutions for a diffusion problem coupled with a precipitation-dissolution reaction and feedback of porosity change. Water Resourises Ressearch, 47(7), W07545. [Link]

Churakov S.V., Gimmi Th. (2011) Up-Scaling of Molecular Diffusion Coefficients in Clays: A Two-Step Approach. Journal Physical Chemistry C, 115 (14), 6703-6714. [Link]

Froideval A., Badillo A., Bertsch J., Churakov S.V., Dähn R., Degueldre C., Lind T., Paladino D., Patterson B.D. (2011) Towards possible opportunities in nuclear materials science and technology at an X-ray free electron laser research facility. Journal of Nuclear Materials, 416(1-2), 242-251.[Link]

Mandaliev, P., Wieland E., Rainer D., Tits J., Churakov S.V., Zaharko O. (2010) Mechanisms of Nd(III) uptake by 11 Å tobermorite and xonotlite. Applied Geochemistry, 25(6), 763-777. [Link]

Churakov S.V., Kosakowski G. (2010) An ab initio molecular dynamics study of hydronium complexation in Na-Montmorillonite. Philosophical Magazine, 90(17-18), 2459 - 2474. [Link]

Churakov S.V. (2009) Structure of the interlayer in normal 11 Å tobermorite from an ab initio study. European Journal of Mineralogy, 21(1), 261-271. [Link]

Churakov S.V. (2009) Structural position of H2O molecules and hydrogen bonding in anomalous 11 A tobermorite. Amererican Mineralogist, 94(1), 156-166. [Link]

Churakov S.V. (2008) Hydrogen bond connectivity in jennite from ab initio simulations. Cement and Concrete Research, 38(12), 1359-1364. [Link]

Kosakowski G., Churakov S.V., Thoenen T. (2008) Diffusion of Na and Cs in Montmorillonite. Clays and Clay Mimerals, 56(2), 190-206. [Link]

Churakov S.V. and Mandaliev P. (2008) Structure of the hydrogen bonds and silica defects in the tetrahedral double chain of xonotlite. Cement and Concrete Research, 38(3) 300-311. [Link]

Mandaliev P., Wieland E., Daehn R., Tits J. and Churakov S.V. (2007) Theoretical approaches, XRD and XAFS spectroscopy to identify lanthanide binding mechanism in C-S-H phases. Proceedings of the 12th international congress on the chemistry of cement. Montreal. Canada.

Churakov S.V. (2007) Structure and dynamics of water films confined between edges of pyrophyllite. A first principle study. Geochimica et Cosmochimica Acta 71(5), 1130-1144. [Link]

Churakov S.V. (2006) Ab initio study of sorption on pyrophyllite: Structure and acidity of edge sites. J Phys. Chem. B. 110(9), 4135-4146. [Link]

Churakov S.V. (2005) Thermoelastic properties of solid phases: C++ object oriented library. Computers &.Geoscience 31, 786-791. [Link]

Heinrich W., Churakov S.V., Gottschalk M. (2004) Mineral-fluid equilibria in the system CaO-MgO-SiO2-H2O-CO2-NaCl and the record of reactive fluid flow in contact metamorphic oreols. Contrib. Miner. Petrol. 148(2), 131-149. [Link]

Churakov S.V., Iannuzzi M. and Parrinello M. (2004) Ab-initio study of dehydroxylation carbonation reaction on brucite surface. J Phys. Chem. B 108(31) 11567-11574. [Link]

Churakov S.V. and Wunder B. (2004) Ab-initio calculations of the proton location in topaz-OH, Al2SiO4(OH)2. Phys. Chem. Min. 31(3) 131-141. [Link]

Churakov S.V. and Gottschalk M. (2003) Perturbation theory based equation of state for polar molecular fluids. II Fluid mixtures. Geochimica et Cosmochimica Acta 67(13), 2415-2425.[Link]

Churakov S.V. and Gottschalk M. (2003) Perturbation theory based equation of state for polar molecular fluids. I Pure fluids. Geochimica et Cosmochimica Acta 67(13), 2397-2414. [Link]

Churakov S.V., Khisina N.R., Urusov V.S. and Wirth R. (2003) First principle study of (MgH2SiO4)•n(Mg2SiO4) hydrous olivine structures. I. Crystal structure modeling of hydrous olivine Hy-2a (MgH2SiO4) x 3(Mg2SiO4). Phys. Chem. Min. 30(1), 1-11. [Link]

Kalinichev A.G. and Churakov S.V. (2001) Thermodynamics and structure of molecular clusters in supercritical water. Fluid Phase Equilibria 183-184, 271-278.[Link]

Frolova T.I., Plechov P.Yu., Tikhomirov P.L. and Churakov S.V. (2001) Melt Inclusions in Minerals of Allivalites of the Kuril-Kamchatka Island Arc. Geochemistry International, 39(4), 336-346.

Churakov S.V., Tkachenko S.I., Korzhinskii M.A., Bocharnikov R.E. & Shmulovich K.I. (2000) Evolution of Composition of High-Temperature Fumarolic Gases from Kudryavy Volcano, Iturup, Kuril Islands: the Thermodynamic Modeling. Geochemistry International, 38(5), 436-451.

Churakov S.V. and Kalinichev A.G. (2000) Size structure and abundance of molecular clusters in supercritical water over a wide range of densities: Monte-Carlo simulations. In: Tremaine, P.R, Hill, P.G., Irish, D.E., and Balakrishman, P.V. (Editors). 2000. Steam, Water, and Hydrothermal systems: Physics and Chemistry Meeting the Needs of Industry. NRC Research Press, Ottawa, Canada. 418-425.

Churakov S.V. and Kalinichev A.G. (1999) Size and structure of molecular clusters in supercritical water. Journal of Structural Chemistry, 40(4), 548-553.

Kalinichev A.G. and Churakov S.V. (1999) Size and topology of molecular clusters in supercritical water: A molecular dynamics simulation. Chemical Physics Letters (302) 5-6, 411-417. [Link]

Shmulovich K.I. and Churakov S.V. (1998) Natural fluid phases at high temperatures and low pressures. Journal of Geochemical Exploration, 62, 183-191. [Link]