CV
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.
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.
Publications
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Boiger R, Churakov SV, Ballester Llagaria I, Kosakowski G, Wüst R, Prasianakis NI
Direct mineral content prediction from drill core images via transfer learning
Swiss Journal of Geosciences. 2024; 117: 8 (26 pp.). https://doi.org/10.1186/s00015-024-00458-3
DORA PSI -
Chen P, Van Loon LR, Koch S, Alt-Epping P, Reich T, Churakov SV
Reactive transport modeling of diffusive mobility and retention of TcO4− in Opalinus clay
Applied Clay Science. 2024; 251: 107327 (8 pp.). https://doi.org/10.1016/j.clay.2024.107327
DORA PSI -
Churakov SV, Claret F, Idiart A, Jacques D, Govaerts J, Kolditz O, et al.
Position paper on high fidelity simulations for coupled processes, multi-physics and chemistry in geological disposal of nuclear waste
Environmental Earth Sciences. 2024; 83(17): 521 (16 pp.). https://doi.org/10.1007/s12665-024-11832-7
DORA PSI -
Damiani LH, Kosakowski G, Vinsot A, Churakov SV
Hydrogen gas transfer between a borehole and claystone: experiment and geochemical model
Environmental Geotechnics. 2024; 11(3): 180-193. https://doi.org/10.1680/jenge.21.00061
DORA PSI -
Hu G, Prasianakis N, Churakov SV, Pfingsten W
Performance analysis of data-driven and physics-informed machine learning methods for thermal-hydraulic processes in Full-scale Emplacement experiment
Applied Thermal Engineering. 2024; 245: 122836 (17 pp.). https://doi.org/10.1016/j.applthermaleng.2024.122836
DORA PSI -
Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
Stability and speciation of hydrated magnetite {111} surfaces from ab initio simulations with relevance for geochemical redox processes
Environmental Science and Technology. 2024; 58: 935-946. https://doi.org/10.1021/acs.est.3c07202
DORA PSI -
Mokos A, Patel RA, Karalis K, Churakov SV, Prasianakis NI
Surface controlled mechanism of water boiling for nuclear reactor fuel assembly
International Journal of Heat and Mass Transfer. 2024; 230: 125747 (15 pp.). https://doi.org/10.1016/j.ijheatmasstransfer.2024.125747
DORA PSI -
Peng H, Fei L, He X, Carmeliet J, Churakov SV, Prasianakis NI
Three-dimensional modelling of cavitation bubble collapse using non-orthogonal multiple-relaxation-time lattice Boltzmann method
Ocean Engineering. 2024; 294: 116720 (19 pp.). https://doi.org/10.1016/j.oceaneng.2024.116720
DORA PSI -
Qian Y, Scheinost AC, Grangeon S, Hoving A, Churakov SV, Marques Fernandes M
Influence of structural Fe content in clay minerals on selenite redox reactions: kinetics and structural transformations
Geochimica et Cosmochimica Acta. 2024; 377: 19-33. https://doi.org/10.1016/j.gca.2024.05.012
DORA PSI -
Roza-Llera A, Di Lorenzo F, Churakov SV, Jiménez A, Fernández-Díaz L
Pb removal efficiency by calcium carbonates: biogenic versus abiogenic materials
Crystal Growth and Design. 2024; 24(1): 79-92. https://doi.org/10.1021/acs.cgd.3c00517
DORA PSI -
Sarraf F, Hadian A, Gfeller F, Churakov SV, Clemens F
Crosslinking and pyrolysis of a methyl-silsesquioxane: Effect of heating rate on fabrication of polymer derived mullite ceramics using thermoplastic shaping
Materials and Design. 2024; 237: 112578 (13 pp.). https://doi.org/10.1016/j.matdes.2023.112578
DORA PSI -
Wolffers M, Kulik DA, Miron G-D, Eggenberger U, Churakov SV
Thermodynamic model of MSWI flue gas cooling path: Effect of flue gas composition on heavy metal binding forms
Waste Management and Research. 2024; 42(3): 273-284. https://doi.org/10.1177/0734242X231178213
DORA PSI -
Yang Y, Patel RA, Prasianakis NI, Churakov SV, Deissmann G, Bosbach D
Elucidating the role of water films on solute diffusion in unsaturated porous media by improved pore-scale modeling
Vadose Zone Journal. 2024; 23(3): e20321 (14 pp.). https://doi.org/10.1002/vzj2.20321
DORA PSI -
Yang Y, Churakov SV, Patel RA, Prasianakis N, Deissmann G, Bosbach D, et al.
Pore-scale modeling of water and ion diffusion in partially saturated clays
Water Resources Research. 2024; 60(1): e2023WR035595 (23 pp.). https://doi.org/10.1029/2023WR035595
DORA PSI -
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 -
Sarraf F, Churakov SV, Clemens F
Preceramic polymers for additive manufacturing of silicate ceramics
Polymers. 2023; 15(22): 4360 (29 pp.). https://doi.org/10.3390/polym15224360
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 -
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 -
Curti E, Krack M, Grolimund D, Churakov SV
The chemical state of 79Se in spent nuclear fuel: Implications for the performance assessment
In: 16th international high-level radioactive waste management conference. Creating a safe and secure energy future for generations to come - driving toward long-term storage and disposal. American Nuclear Society; 2017:281-285.
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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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]