Churakov, Sergey

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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


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

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


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

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


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

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