Prof. Dr. Sergey Churakov

Laboratory Head

Paul Scherrer Institut
Forschungsstrasse 111
5232 Villigen PSI
Switzerland






Education

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

Experience

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 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
  • Chen P, Churakov SV, Glaus M, Van Loon LR
    Impact of Fe(II) on 99Tc diffusion behavior in illite
    Applied Geochemistry. 2023; 156: 105759 (9 pp.). https://doi.org/10.1016/j.apgeochem.2023.105759
    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
  • Owusu JP, Karalis K, Prasianakis NI, Churakov SV
    Diffusion and gas flow dynamics in partially saturated smectites
    Journal of Physical Chemistry C. 2023; 127(29): 14425-14438. https://doi.org/10.1021/acs.jpcc.3c02264
    DORA PSI
  • Qian Y, Scheinost AC, Grangeon S, Greneche J-M, Hoving A, Bourhis E, et al.
    Oxidation state and structure of Fe in nontronite: from oxidizing to reducing conditions
    ACS Earth and Space Chemistry. 2023; 7(10): 1868-1881. https://doi.org/10.1021/acsearthspacechem.3c00136
    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
  • Cametti G, Roos DP, Prieur D, Scheinost AC, Churakov SV
    Pbx(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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • Di Lorenzo F, Ruiz-Agudo C, Churakov SV
    The key effects of polymorphism during PbII uptake by calcite and aragonite
    CrystEngComm. 2019; 21(41): 6145-6155. https://doi.org/10.1039/C9CE01040H
    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
  • 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
  • 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
  • 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
  • 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
  • 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
  • Prasianakis NI, Gatschet M, Abbasi A, Churakov SV
    Upscaling strategies of porosity-permeability correlations in reacting environments from pore-scale simulations
    Geofluids. 2018; 2018: 9260603 (8 pp.). https://doi.org/10.1155/2018/9260603
    DORA PSI
  • Cametti G, Armbruster T, Hermann J, Churakov S
    Crystal structure and phase transition in noelbensonite: a multi-methodological study
    Physics and Chemistry of Minerals. 2017; 44(7): 485-496. https://doi.org/10.1007/s00269-017-0876-3
    DORA PSI
  • Cametti G, Churakov S, Armbruster T
    Reinvestigation of the zemannite structure and its dehydration behavior: a single-crystal X-ray and atomistic simulation study
    European Journal of Mineralogy. 2017; 29(1): 53-61. https://doi.org/10.1127/ejm/2017/0029-2587
    DORA PSI
  • Churakov SV, Labbez C
    Thermodynamics and molecular mechanism of Al incorporation in calcium silicate hydrates
    Journal of Physical Chemistry C. 2017; 121(8): 4412-4419. https://doi.org/10.1021/acs.jpcc.6b12850
    DORA PSI
  • Kéri A, Dähn R, Krack M, Churakov SV
    Combined XAFS spectroscopy and ab initio study on the characterization of iron incorporation by montmorillonite
    Environmental Science and Technology. 2017; 51(18): 10585-10594. https://doi.org/10.1021/acs.est.7b01670
    DORA PSI
  • Prasianakis NI, Curti E, Kosakowski G, Poonoosamy J, Churakov SV
    Deciphering pore-level precipitation mechanisms
    Scientific Reports. 2017; 7: 13765 (9 pp.). https://doi.org/10.1038/s41598-017-14142-0
    DORA PSI
  • Prasianakis NI, Abbasi A, Gatschet M, Kosakowski G, Curti E, Churakov SV
    Obtaining porosity-permeability relationships in reacting environments from pore-scale simulations
    Presented at: Clay conference 2017. 7th international conference on clays in natural and engineered barriers for radioactive waste confinement; September 24-27, 2017; Davos, Switzerland.
    DORA PSI
  • Churakov SV
    Ab initio simulations of mineral surfaces: recent advances in numerical methods and selected application
    In: Armbruster T, Danisi RM, eds. Highlights in mineralogical crystallography. Berlin: de Gruyter; 2016:75-108. https://doi.org/10.1515/9783110417104-005
    DORA PSI
  • Faux DA, Cachia S-HP, McDonald PJ, Bhatt JS, Howlett NC, Churakov SV
    Model for the interpretation of nuclear magnetic resonance relaxometry of hydrated porous silicate materials
    Physical Review E. 2015; 91: 3-032311 (11 pp.). https://doi.org/10.1103/PhysRevE.91.032311
    DORA PSI
  • Shafizadeh A, Gimmi T, Van Loon L, Kaestner A, Lehmann E, Maeder UK, et al.
    Quantification of water content across a cement-clay interface using high resolution neutron radiography
    In: Lehmann EH, Kaestner AP, Mannes D, eds. Proceedings of the 10th world conference on neutron radiography (WCNR-10) Grindelwald, Switzerland October 5-10, 2014. Vol. 69. Physics procedia. Amsterdam: Elsevier; 2015:516-523. https://doi.org/10.1016/j.phpro.2015.07.073
    DORA PSI
  • Bhatt JS, McDonald PJ, Faux DA, Howlett NC, Churakov SV
    NMR relaxation parameters from molecular simulations of hydrated inorganic nanopores
    International Journal of Quantum Chemistry. 2014; 114(18): 1220-1228. https://doi.org/10.1002/qua.24708
    DORA PSI
  • Churakov SV, Labbez C, Pegado L, Sulpizi M
    Intrinsic acidity of surface sites in calcium silicate hydrates and its implication to their electrokinetic properties
    Journal of Physical Chemistry C. 2014; 118(22): 11752-11762. https://doi.org/10.1021/jp502514a
    DORA PSI
  • Churakov SV, Gimmi T, Unruh T, Van Loon LR, Juranyi F
    Resolving diffusion in clay minerals at different time scales: combination of experimental and modeling approaches
    Applied Clay Science. 2014; 96: 36-44. https://doi.org/10.1016/j.clay.2014.04.030
    DORA PSI
  • Kulasinski K, Keten S, Churakov SV, Derome D, Carmeliet J
    A comparative molecular dynamics study of crystalline, paracrystalline and amorphous states of cellulose
    Cellulose. 2014; 21(3): 1103-1116. https://doi.org/10.1007/s10570-014-0213-7
    DORA PSI
  • Kulasinski K, Keten S, Churakov SV, Guyer R, Carmeliet J, Derome D
    Molecular mechanism of moisture-induced transition in amorphous cellulose
    ACS Macro Letters. 2014; 3(10): 1037-1040. https://doi.org/10.1021/mz500528m
    DORA PSI
  • Pegado L, Labbez C, Churakov SV
    Mechanism of aluminium incorporation into C-S-H from ab initio calculations
    Journal of Materials Chemistry A. 2014; 2(10): 3477-3483. https://doi.org/10.1039/c3ta14597b
    DORA PSI
  • Churakov SV
    Mobility of Na and Cs on montmorillonite surface under partially saturated conditions
    Environmental Science and Technology. 2013; 47(17): 9816-9823. https://doi.org/10.1021/es401530n
    DORA PSI
  • Faux DA, McDonald PJ, Howlett NC, Bhatt JS, Churakov SV
    Nuclear magnetic resonance relaxometry of water in two and quasi-two dimensions
    Physical Review E. 2013; 87(6): 062309 (18 pp.). https://doi.org/10.1103/PhysRevE.87.062309
    DORA PSI
  • Tyagi M, Gimmi T, Churakov SV
    Multi-scale micro-structure generation strategy for up-scaling transport in clays
    Advances in Water Resources. 2013; 59: 181-195. https://doi.org/10.1016/j.advwatres.2013.06.002
    DORA PSI
  • Aimoz L, Taviot-Guého C, Churakov SV, Chukalina M, Dähn R, Curti E, et al.
    Anion and cation order in iodide-bearing Mg/Zn-Al layered double hydroxides
    Journal of Physical Chemistry C. 2012; 116(9): 5460-5475. https://doi.org/10.1021/jp2119636
    DORA PSI
  • Aimoz L, Wieland E, Taviot-Guého C, Dähn R, Vespa M, Churakov SV
    Structural insight into iodide uptake by AFm phases
    Environmental Science and Technology. 2012; 46(7): 3874-3881. https://doi.org/10.1021/es204470e
    DORA PSI
  • Churakov SV, Dähn R
    Zinc adsorption on clays inferred from atomistic simulations and EXAFS spectroscopy
    Environmental Science and Technology. 2012; 46(11): 5713-5719. https://doi.org/10.1021/es204423k
    DORA PSI
  • Hayek M, Kosakowski G, Jakob A, Churakov SV
    A class of analytical solutions for multidimensional multispecies diffusive transport coupled with precipitation-dissolution reactions and porosity changes
    Water Resources Research. 2012; 48(3): W03525 (19 pp.). https://doi.org/10.1029/2011WR011663
    DORA PSI
  • Witham F, Blundy J, Kohn SC, Lesne P, Dixon J, Churakov SV, et al.
    SolEx: a model for mixed COHSCl-volatile solubilities and exsolved gas compositions in basalt
    Computers and Geosciences. 2012; 45: 87-97. https://doi.org/10.1016/j.cageo.2011.09.021
    DORA PSI
  • Churakov SV, Gimmi T
    Up-scaling of molecular diffusion coefficients in clays: a two-step approach
    Journal of Physical Chemistry C. 2011; 115(14): 6703-6714. https://doi.org/10.1021/jp112325n
    DORA PSI
  • Froideval A, Badillo A, Bertsch J, Churakov S, Dähn R, Degueldre C, et al.
    Towards possible opportunities in nuclear materials science and technology at an X-ray free electron laser research facility
    Journal of Nuclear Materials. 2011; 416(1-2): 242-251. https://doi.org/10.1016/j.jnucmat.2011.01.124
    DORA PSI
  • Hayek M, Kosakowski G, Churakov S
    Exact analytical solutions for a diffusion problem coupled with a precipitation-dissolution reaction and feedback of porosity change
    Water Resources Research. 2011; 47(7): W07545 (13 pp.). https://doi.org/10.1029/2010WR010321
    DORA PSI
  • Churakov SV, Kosakowski G
    An ab initio molecular dynamics study of hydronium complexation in Na-montmorillonite
    Philosophical Magazine. 2010; 90(17-18): 2459-2474. https://doi.org/10.1080/14786430903559474
    DORA PSI
  • Mandaliev P, Wieland E, Dähn R, Tits J, Churakov SV, Zaharko O
    Mechanisms of Nd(III) uptake by 11Å tobermorite and xonotlite
    Applied Geochemistry. 2010; 25(6): 763-777. https://doi.org/10.1016/j.apgeochem.2010.01.002
    DORA PSI
  • Churakov SV
    Structural position of H2O molecules and hydrogen bonding in anomalous 11 Å tobermorite
    American Mineralogist. 2009; 94(1): 156-165. https://doi.org/10.2138/am.2009.2907
    DORA PSI
  • Churakov SV
    Structure of the interlayer in normal 11 Å tobermorite from an ab initio study
    European Journal of Mineralogy. 2009; 21(1): 261-271. https://doi.org/10.1127/0935-1221/2009/0021-1865
    DORA PSI
  • Churakov SV
    Hydrogen bond connectivity in jennite from ab initio simulations
    Cement and Concrete Research. 2008; 38(12): 1359-1364. https://doi.org/10.1016/j.cemconres.2008.08.004
    DORA PSI
  • Churakov SV, Mandaliev P
    Structure of the hydrogen bonds and silica defects in the tetrahedral double chain of xonotlite
    Cement and Concrete Research. 2008; 38(3): 300-311. https://doi.org/10.1016/j.cemconres.2007.09.014
    DORA PSI
  • Kosakowski G, Churakov SV, Thoenen T
    Diffusion of Na and Cs in montmorillonite
    Clays and Clay Minerals. 2008; 56(2): 190-206. https://doi.org/10.1346/CCMN.2008.0560205
    DORA PSI
  • Churakov SV
    Structure and dynamics of the water films confined between edges of pyrophyllite: a first principle study
    Geochimica et Cosmochimica Acta. 2007; 71(5): 1130-1144. https://doi.org/10.1016/j.gca.2006.11.026
    DORA PSI
  • Churakov SV
    Ab initio study of sorption on pyrophyllite: structure and acidity of the edge sites
    Journal of Physical Chemistry B. 2006; 110(9): 4135-4146. https://doi.org/10.1021/jp053874m
    DORA PSI
  • Churakov SV
    Thermoelastic properties of solid phases: C++ object oriented library "SolidEOS"
    Computers and Geosciences. 2005; 31(6): 786-791. https://doi.org/10.1016/j.cageo.2005.01.012
    DORA PSI
  • Churakov SV, Iannuzzi M, Parrinello M
    Ab initio study of dehydroxylation-carbonation reaction on brucite surface
    Journal of Physical Chemistry B. 2004; 108(31): 11567-11574. https://doi.org/10.1021/jp037935x
    DORA PSI

 

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]