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Wolffers, M.; Kulik, D.A.; Miron, G.D.; Eggenberger, U.; Churakov, S. V. (9 November 2022). Genese von KVA-Flugaschen: Neue Einblicke mittels thermodynamischer Modellierung. In: Recy & DepoTech (pp. 611-614). Abfallverwertungstechnik & Abfallwirtschaft
Yang, Yuankai; Patel, Ravi A.; Churakov, Sergey V.; Prasianakis, Nikolaus I.; Kosakowski, Georg; Wang, Moran (2019). Multiscale modeling of ion diffusion in cement paste: electrical double layer effects. Cement & concrete composites, 96, pp. 55-65. Elsevier 10.1016/j.cemconcomp.2018.11.008
Churakov, Sergey; Prasianakis, Nikolaos (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(9), pp. 921-948. American Journal of Science 10.2475/09.2018.03
Churakov, Sergey; Liu, Xiandong (2018). Quantum-chemical modelling of clay mineral surfaces and clay mineral–surface–adsorbate interactions. In: Surface and Interface Chemistry of Clay Minerals. Developments in clay science: Vol. 9 (pp. 49-87). Elsevier 10.1016/B978-0-08-102432-4.00003-2
Kurganskaya, Inna; Churakov, Sergey (2018). Carbonates dissolution mechanisms in the presence of electrolytes revealed by Grand Canonical and Kinetic Monte Carlo modelling. Journal of physical chemistry. C, 122(51), pp. 29285-29297. American Chemical Society 10.1021/acs.jpcc.8b08986
Wolffers, Mirjam; Kulik, Dmitrii A; Miron, George-Dan; Eggenberger, Urs; Churakov, Sergey V (2024). Thermodynamic model of MSWI flue gas cooling path: Effect of flue gas composition on heavy metal binding forms. Waste management & research, 42(3), pp. 273-284. Sage 10.1177/0734242X231178213
Katheras, Anita S; Karalis, Konstantinos; Krack, Matthias; Scheinost, Andreas C; Churakov, Sergey V (2024). Stability and Speciation of Hydrated Magnetite {111} Surfaces from Ab Initio Simulations with Relevance for Geochemical Redox Processes. Environmental science & technology, 58(1), pp. 935-946. American Chemical Society 10.1021/acs.est.3c07202
Sarraf, Fateme; Churakov, Sergey; Clemens, Frank (2023). Preceramic Polymers for Additive Manufacturing of Silicate Ceramics. Polymers, 15(22) MDPI 10.3390/polym15224360
Qian, Yanting; Scheinost, Andreas C; Grangeon, Sylvain; Greneche, Jean-Marc; Hoving, Alwina; Bourhis, Eric; Maubec, Nicolas; Churakov, Sergey V; Fernandes, Maria Marques (2023). Oxidation State and Structure of Fe in Nontronite: From Oxidizing to Reducing Conditions. ACS earth and space chemistry, 7(10), pp. 1868-1881. ACS Publications 10.1021/acsearthspacechem.3c00136
Adams, Donat J; Churakov, Sergey V (2023). Classification of perovskite structural types with dynamical octahedral tilting. IUCrJ, 10(Pt 3), pp. 309-320. International Union of Crystallography 10.1107/S2052252523002208
Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V (2022). Role of lone-pair electron localization in temperature-induced phase transitions in mimetite. Acta crystallographica Section B, 78(Pt 4), pp. 618-626. International Union of Crystallography 10.1107/S2052520622006254
Chen, Ping; Van Loon, Luc Robert; Fernandes, Maria Marques; Churakov, Sergey (2022). Sorption mechanism of Fe(II) on illite: Sorption and modelling. Applied geochemistry, 143, p. 105389. Elsevier 10.1016/j.apgeochem.2022.105389
Cametti, Georgia; Roos, Diana P; Prieur, Damien; Scheinost, Andreas C; Churakov, Sergey V (2022). Pbx(OH)y cluster formation and anomalous thermal behaviour in STI framework-type zeolites. Scientific reports, 12(1), p. 15934. Springer Nature 10.1038/s41598-022-20317-1
Roos, Diana P.; Scheinost, Andreas C.; Churakov, Sergey V.; Nagashima, Mariko; Cametti, Georgia (2021). On the nature of Pb species in Pb-exchanged zeolite stellerite (STI): A combined experimental and theoretical study. Microporous and mesoporous materials, 327, p. 111444. Elsevier 10.1016/j.micromeso.2021.111444
Karalis, Konstantinos; Zahn, Dirk; Prasianakis, Nikolaos; Niceno, Bojan; Churakov, Sergey (2021). Deciphering the molecular mechanism of water boiling at heterogeneous interfaces. Scientific reports, 11(1) Springer Nature 10.1038/s41598-021-99229-5
Wolffers, Mirjam; Eggenberger, U.; Schlumberger, S.; Churakov, S.V. (2021). Characterization of MSWI fly ashes along the flue gas cooling path and implications on heavy metal recovery through acid leaching. Waste management, 134, pp. 231-240. Elsevier 10.1016/j.wasman.2021.08.022
Krattiger, Nicolas; Lothenbach, Barbara; Churakov, Sergey V. (2021). Sorption and electrokinetic properties of ASR product and C-S-H: A comparative modelling study. Cement and concrete research, 146, p. 106491. Elsevier 10.1016/j.cemconres.2021.106491
Di Lorenzo, Fulvio; Steiner, Kay; Churakov, Sergey V. (2021). 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, 11(7), p. 783. MDPI 10.3390/min11070783
Cametti, Georgia; Scheinost, Andreas C.; Churakov, Sergey V. (2021). Cd2+ incorporation in small-pore LEV/ERI intergrown zeolites: a multi-methodological study. Microporous and mesoporous materials, 313, p. 110835. Elsevier 10.1016/j.micromeso.2020.110835
Marsiske, Maximilian R.; Debus, Christian; Di Lorenzo, Fulvio; Bernard, Ellina; Churakov, Sergey V.; Ruiz-Agudo, Cristina (2021). Immobilization of (aqueous) cations in low pH M-S-H cement. Applied Sciences, 11(7), pp. 1-18. MDPI 10.3390/app11072968
Di Lorenzo, Fulvio; Arnold, Tobias; Churakov, Sergey V. (2021). Pb2+ uptake by magnesite: The competition between thermodynamic driving force and reaction kinetics. Minerals, 11(4), pp. 1-18. MDPI 10.3390/min11040415
Cametti, Georgia; Scheinost, Andreas; Churakov, Sergey (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), pp. 31774-31783. American Chemical Society 10.1021/acsomega.0c04455
Shafizadeh, A; Gimmi, T.; Van Loon, LR; Kaestner, AP; Mäder, U. K.; Churakov, S. V. (2020). Time-resolved porosity changes at cement-clay interfaces derived from neutron imaging. Cement and concrete research, 127, p. 105924. Elsevier 10.1016/j.cemconres.2019.105924
Luraschi, Pietro; Gimmi, Thomas; Van Loon, Luc R.; Shafizadeh, Amir; Churakov, Sergey 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, p. 104581. Elsevier 10.1016/j.apgeochem.2020.104581
Cametti, Georgia; Churakov, Sergey V. (2020). Crystal structure of Ag-exchanged levyne intergrown with erionite: single crystal X-ray diffraction and molecular dynamic simulations. American mineralogist, 105(11), pp. 1631-1638. Mineralogical Society of America 10.2138/am-2020-7500
Di Lorenzo, Fulvio; Cametti, Georgia; Vanhecke, Dimitri; Churakov, Sergey V. (2020). The Role of Interfaces in Controlling Pb 2+ Removal by Calcium Carbonate Minerals. Crystal growth & design, 20(9), pp. 6157-6169. American Chemical Society 10.1021/acs.cgd.0c00906
Gimmi, Thomas; Churakov, Sergey V. (2019). Water retention and diffusion in unsaturated clays: Connecting atomistic and pore scale simulations. Applied Clay Science, 175, pp. 169-183. Elsevier 10.1016/j.clay.2019.03.035
Giordani, Matteo; Cametti, Georgia; Di Lorenzo, Fulvio; Churakov, Sergey 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), p. 83. MDPI 10.3390/min9020083
Cametti, Georgia; Scheinost, Andreas C.; Giordani, Matteo; Churakov, Sergey V. (2019). Framework Modifications and Dehydration Path of a Ag+-Modified Zeolite with STI Framework Type. Journal of physical chemistry. C, 123(22), pp. 13651-13663. American Chemical Society 10.1021/acs.jpcc.9b01976
Cametti, G.; Scheinost, A. C.; Churakov, S. V. (2019). Structural Modifications and thermal stability of Cd2+-exchanged stellerite, a zeolite with STI framework-type. Journal of physical chemistry. C, 123(41), pp. 25236-25245. American Chemical Society 10.1021/acs.jpcc.9b07297
Prasianakis, Nikolaos; Gatschet, Michael; Abbasi, Aida; Churakov, Sergey (2018). Upscaling strategies of porosity-permeability correlations in reacting environments from pore-scale simulations. Geofluids, 2018, pp. 1-8. Hindawi 10.1155/2018/9260603
Cametti, Georgia; Armbruster, Thomas Michael; Hermann, Jörg; Churakov, Sergey (2017). Crystal structure and phase transition in noelbensonite: a multi-methodological study. Physics and chemistry of minerals, 44(7), pp. 485-496. Springer 10.1007/s00269-017-0876-3
Prasianakis, N. I.; Curti, E.; Kosakowski, G.; Poonoosamy, J.; Churakov, Sergey (2017). Deciphering pore-level precipitation mechanisms. Scientific Reports, 7(1), p. 13765. Nature Publishing Group 10.1038/s41598-017-14142-0
Churakov, Sergey; Labbez, Christophe (2017). Thermodynamics and Molecular Mechanism of Al Incorporation in Calcium Silicate Hydrates. Journal of physical chemistry. C, 121(8), pp. 4412-4419. American Chemical Society 10.1021/acs.jpcc.6b12850
Cametti, Georgia; Churakov, Sergey; Armbruster, Thomas Michael (2017). Reinvestigation of the zemannite structure and its dehydration behavior: a single-crystal X-ray and atomistic simulation study. European journal of mineralogy, 29(1), pp. 53-61. E. Schweizerbart'sche Verlagsbuchhandlung (Nägele u. Obermiller) 10.1127/ejm/2017/0029-2587
Shafizadeh, A; Gimmi, Thomas; Van Loon, L; Kaestner, A; Lehmann, E; Mäder, Urs; Churakov, Sergey (2015). Quantification of water content across a cement-clay interface using high resolution neutron radiography. Physics Procedia, 69, pp. 516-523. Elsevier 10.1016/j.phpro.2015.07.073
Churakov, Sergey; Gimmi, Thomas; Unruh, Tobias; Van Loon, Luc R.; Juranyi, Fanni (2014). Resolving diffusion in clay minerals at different time scales: Combination of experimental and modeling approaches. Applied Clay Science, 96, pp. 36-44. Elsevier 10.1016/j.clay.2014.04.030
Churakov, Sergey V.; Labbez, Christophe; Pegado, Luis; Sulpizi, Marialore (2014). Intrinsic Acidity of Surface Sites in Calcium Silicate Hydrates and Its Implication to Their Electrokinetic Properties. Journal of physical chemistry. C, 118(22), pp. 11752-11762. American Chemical Society 10.1021/jp502514a
Kulasinski, Karol; Keten, Sinan; Churakov, Sergey V.; Guyer, Robert; Carmeliet, Jan; Derome, Dominique (2014). Molecular Mechanism of Moisture-Induced Transition in Amorphous Cellulose. ACS Macro Letters, 3(10), pp. 1037-1040. American Chemical Society 10.1021/mz500528m
Pegado, Luís; Labbez, Christophe; Churakov, Sergey V. (2014). Mechanism of aluminium incorporation into C–S–H from ab initio calculations. Journal of materials chemistry. A, 2(10), p. 3477. Royal Society of Chemistry 10.1039/C3TA14597B
Kulasinski, Karol; Keten, Sinan; Churakov, Sergey V.; Derome, Dominique; Carmeliet, Jan (2014). A comparative molecular dynamics study of crystalline, paracrystalline and amorphous states of cellulose. Cellulose, 21(3), pp. 1103-1116. Springer Netherlands 10.1007/s10570-014-0213-7
Bhatt, Jayesh S.; McDonald, Peter J.; Faux, David A.; Howlett, Nicholas C.; Churakov, Sergey V. (2014). NMR relaxation parameters from molecular simulations of hydrated inorganic nanopores. International Journal of Quantum Chemistry, 114(18), pp. 1220-1228. Wiley 10.1002/qua.24708
Tyagi, Manav; Gimmi, Thomas; Churakov, Sergey (2013). Multi-scale micro-structure generation strategy for up-scaling transport in clays. Advances in water ressources, 59, pp. 181-195. Elsevier 10.1016/j.advwatres.2013.06.002
Faux, D. A.; McDonald, P. J.; Howlett, N. C.; Bhatt, J. S.; Churakov, S. (2013). Nuclear magnetic resonance relaxometry of water in two and quasi-two dimensions. Physical review. E - statistical, nonlinear, and soft matter physics, 87(6) American Physical Society 10.1103/PhysRevE.87.062309
Churakov, Sergey V. (2013). Mobility of Na and Cs on Montmorillonite Surface under Partially Saturated Conditions. Environmental science & technology, 47(17), pp. 9816-9823. ACS Publications 10.1021/es401530n
Hayek, M.; Kosakowski, G.; Jakob, A.; Churakov, Sergey (2012). A class of analytical solutions for multi-dimensional multi-species diffusive transport coupled with precipitation-dissolution reactions and porosity changes. Water resources research, 48(3), pp. 1-19. American Geophysical Union 10.1029/2011WR011663
Witham, F.; Blundy, J.; Kohn, S.C.; Lesne, P.; Dixon, J.; Churakov, Sergey; Botcharnikov, R. (2012). SolEx: A model for mixed COHSCl-volatile solubilities and exsolved gas compositions in basalt. Computers & Geosciences, 45, pp. 87-97. Elsevier 10.1016/j.cageo.2011.09.021
Churakov, Sergey; Dähn, Rainer (2012). Zinc Adsorption on Clays Inferred from Atomistic Simulations and EXAFS Spectroscopy. Environmental science & technology, 46(11), pp. 5713-5719. ACS Publications 10.1021/es204423k
Aimoz, Laure; Taviot-Guého, Christine; Churakov, Sergey; Chukalina, Marina; Dähn, Rainer; Curti, Enzo; Bordet, Pierre; Vespa, Marika (2012). Anion and Cation Order in Iodide-Bearing Mg/Zn–Al Layered Double Hydroxides. Journal of physical chemistry. C, 116(9), pp. 5460-5475. American Chemical Society 10.1021/jp2119636
Aimoz, Laure; Wieland, Erich; Taviot-Guého, Christine; Dähn, Rainer; Vespa, Marika; Churakov, Sergey (2012). Structural Insight into Iodide Uptake by AFm Phases. Environmental science & technology, 46(7), pp. 3874-3881. ACS Publications 10.1021/es204470e
Churakov, Sergey; Gimmi, T. (2011). Up-Scaling of Molecular Diffusion Coefficients in Clays: A Two-Step Approach. Journal of physical chemistry. C, 115(14), pp. 6703-6714. Washington, D.C.: American Chemical Society 10.1021/jp112325n
Froideval, A.; Badillo, A.; Bertsch, J.; Churakov, Sergey; 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), pp. 242-251. Elsevier 10.1016/j.jnucmat.2011.01.124
Hayek, M.; Kosakowski, G.; Churakov, Sergey (2011). Exact analytical solutions for a diffusion problem coupled with a precipitation-dissolution reaction and feedback of porosity change. Water resources research, 47(7), W07545. American Geophysical Union 10.1029/2010WR010321
Mandaliev, P.; Wieland, E.; Dähn, R.; Tits, J.; Churakov, Sergey; Zaharko, O. (2010). Mechanisms of Nd(III) uptake by 11Å tobermorite and xonotlite. Applied geochemistry, 25(6), pp. 763-777. Elsevier 10.1016/j.apgeochem.2010.01.002
Churakov, Sergey; Kosakowski, Georg (2010). An ab initio molecular dynamics study of hydronium complexation in Na-montmorillonite. Philosophical magazine, 90(17-18), pp. 2459-2474. Taylor & Francis 10.1080/14786430903559474
Churakov, Sergey (2009). Structural position of H2O molecules and hydrogen bonding in anomalous 11 A tobermorite. American mineralogist, 94(1), pp. 156-165. Mineralogical Society of America 10.2138/am.2009.2907
Churakov, Sergey (2009). Structure of the interlayer in normal 11 Å tobermorite from an ab initio study. European journal of mineralogy, 21(1), pp. 261-271. E. Schweizerbart'sche Verlagsbuchhandlung (Nägele u. Obermiller) 10.1127/0935-1221/2009/0021-1865
Kosakowski, Georg; Churakov, Sergey V.; Thoenen, Tres (2008). Diffusion of Na and Cs in montmorillonite. Clays and clay minerals, 56(2), pp. 190-206. Clay Minerals Society 10.1346/CCMN.2008.0560205
Churakov, Sergey V.; Mandaliev, Peter (2008). Structure of the hydrogen bonds and silica defects in the tetrahedral double chain of xonotlite. Cement and concrete research, 38(3), pp. 300-311. Elsevier 10.1016/j.cemconres.2007.09.014
Churakov, Sergey V. (2008). Hydrogen bond connectivity in jennite from ab initio simulations. Cement and concrete research, 38(12), pp. 1359-1364. Elsevier 10.1016/j.cemconres.2008.08.004
Mandaliev, P.; Wieland, E.; Daehn, R.; Tits, J.; Churakov, Sergey (2007). Theoretical approaches, XRD and XAFS spectroscopy to identify lanthanide binding mechanism in C-S-H phases. In: Proceedings of the 12th International Congress on the Chemistry of Cement. Cement Association of Canada
Churakov, Sergey (2007). Structure and dynamics of the water films confined between edges of pyrophyllite: A first principle study. Geochimica et cosmochimica acta, 71(5), pp. 1130-1144. Elsevier Science 10.1016/j.gca.2006.11.026
Churakov, Sergey (2006). Ab Initio Study of Sorption on Pyrophyllite: Structure and Acidity of the Edge Sites. Journal of physical chemistry - B, 110(9), pp. 4135-4146. American Chemical Society 10.1021/jp053874m
Churakov, Sergey (2005). Thermoelastic properties of solid phases: C++ object oriented library “SolidEOS”. Computers & Geosciences, 31(6), pp. 786-791. Elsevier 10.1016/j.cageo.2005.01.012
Churakov, Sergey; Iannuzzi, M.; Parrinello, M. (2004). Ab-initio study of dehydroxylation carbonation reaction on brucite surface. The Journal of Physical Chemistry B, 108(31), pp. 11567-11574. American Chemical Society 10.1021/jp037935x
Churakov, Sergey; Wunder, B. (2004). Ab-initio calculations of the proton location in topaz-OH, Al 2 SiO 4 (OH) 2. Physics and chemistry of minerals, 31(3), pp. 131-141. Springer 10.1007/s00269-003-0365-8
Heinrich, Wilhelm; Churakov, Sergey; Gottschalk, Matthias (2004). Mineral-fluid equilibria in the system CaO-MgO-SiO2-H2O-CO2-NaCl and the record of reactive fluid flow in contact metamorphic aureoles. Contributions to mineralogy and petrology, 148(2), pp. 131-149. Springer 10.1007/s00410-004-0598-7
Churakov, Sergey; Gottschalk, M. (2003). Perturbation theory based equation of state for polar molecular fluids: II. Fluid mixtures. Geochimica et cosmochimica acta, 67(13), pp. 2415-2425. Elsevier Science 10.1016/S0016-7037(02)01348-0
Churakov, Sergey; Gottschalk, M. (2003). Perturbation theory based equation of state for polar molecular fluids: I. Pure fluids. Geochimica et cosmochimica acta, 67(13), pp. 2397-2414. Elsevier Science 10.1016/S0016-7037(02)01347-9
Churakov, Sergey; Khisina, N. R.; Urusov, V. S.; Wirth, R. (2003). First-principles study of (MgH 2 SiO 4 )? n (Mg 2 SiO 4 ) hydrous olivine structures. I. Crystal structure modelling of hydrous olivine Hy-2 a (MgH 2 SiO 4 ) ? 3(Mg 2 SiO 4 ). Physics and chemistry of minerals, 30(1), pp. 1-11. Springer 10.1007/s00269-002-0288-9
Frolova, T.I.; Plechov, P.Yu.; Tikhomirov, P.L.; Churakov, S.V. (2001). Melt Inclusions in Minerals of Allivalites of the Kuril–Kamchatka Island Arc. Geochemistry International, 39(4), pp. 336-346. M A I K Nauka - Interperiodica
Kalinichev, A.G.; Churakov, S.V. (2001). Thermodynamics and structure of molecular clusters in supercritical water. Fluid phase equilibria, 183-184, pp. 271-278. Elsevier 10.1016/S0378-3812(01)00438-1
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), pp. 436-451. M A I K Nauka - Interperiodica
Churakov, S.V.; Kalinichev, A.G. (1999). Size and structure of molecular clusters in supercritical water. Journal of Structural Chemistry, 40(4), pp. 548-553. Springer 10.1007/BF02700717
Kalinichev, A.G.; Churakov, S.V. (1999). Size and topology of molecular clusters in supercritical water: a molecular dynamics simulation. Chemical physics letters, 302(5-6), pp. 411-417. Elsevier Science 10.1016/S0009-2614(99)00174-8
Shmulovich, K.I.; Churakov, Sergey (1998). Natural fluid phases at high temperatures and low pressures. Journal of Geochemical Exploration, 62(1-3), pp. 183-191. Elsevier 10.1016/S0375-6742(97)00041-1
