Enseignant Chercheur



Contact information:




IMT Atlantique - SUBATECH
4 rue Alfred Kastler, La Chantrerie CS 20722
44307 Nantes Cedex 3, FRANCE

    Ph.D. (Chemical Physics), Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia

    B.S., M.S. (Engineering Thermophysics), Odessa National University of Technology, Odessa, Ukraine

    CV(pdf)       ResearcherID profile            Google Scholar profile          Scopus Author ID           ORCID ID profile

    Research Interests and Expertise

    • Atomistic computational modeling of interfacial and confined fluids in clay, cement, and other nano-strucutred materials
    • Environmental materials chemistry: geological nuclear waste disposal, carbon sequestration, shale gas exploration, soil organic matter
    • Structure and properties of supercritical aqueous fluids; supercritical fluid technologies

    Our team's current research is primarily supported by industrial funding from ANDRA, EDF, EDF Foundation, and ORANO in the framework of the IMTA Industrial Chair "Storage and Disposal of Radioactive Waste". We are also partners in the European research consortia ShaleXenvironmenT (SXT) and Science for Clean Energy (S4CE) - two multi-national and multi-disciplinary projects focused on comprehensive science-based assessments of the potential environmental footprints of shale gas exploitation and geological carbon sequestration in Europe.

    In addition, we contribute to other research projects of the Radiochemistry Group at Subatech.

    Before that, in the USA my research projects were mostly supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences (1999-2010), and also by the NSF Science and Technology Center of Advanced Materials for Water Purification (WaterCAMWPS) (2002-2007), and the interdisciplinary Center for Advanced Cement-Based Materials (1998-2005).









    Our research findings are highlighted in a number of local, national, and international media sources:

    Current team members at IMTA - Subatech



    Recent publications

    • A.D. Krot, I.E. Vlasova, E.V. Tararushkin, A.G. Kalinichev (2024) Atomistic computer simulations of uranyl adsorption on hydrated illite and smectite surfaces. Minerals, 14, 109.

    • E.V. Tararushkin, G.S. Smirnov, A.G. Kalinichev (2023) Structure and properties of water in a new model of the 10-Å phase: Classical and ab initio atomistic computational modeling. Minerals, 13, 1018.

    • E.V. Tararushkin, V.V. Pisarev, A.G. Kalinichev (2023) Interaction of nitrite ions with hydrated portlandite surfaces: Atomistic computer simulation study. Materials, 16, 5026.

    • E.V. Tararushkin, V.V. Pisarev, A.G. Kalinichev (2023) Equation of state, compressibility, and vibrational properties of brucite over wide pressure and temperature ranges: Atomistic computer simulations with the modified ClayFF classical force field. Minerals, 13, 408.

    • M.A. Logunov, A.G. Kalinichev, V.V. Pisarev (2022) Structure of hydrocarbon fluid and couette flows in slit pores with pyrophyllite walls. Polymer Science, Series A, 64, 908-917.

    • V.V. Pisarev, A.G. Kalinichev (2022) Couette flow of pentane in clay nanopores: Molecular dynamics simulation. Journal of Molecular Liquids, 366, 120290.

    • X.Liu, C.Tournassat, S.Grangeon, A.G.Kalinichev, Y.Takahashi, M. Marques Fernandes (2022) Molecular-level understanding of metal ion retention in clay-rich materials. Nature Reviews Earth & Environment, 3, 461-476.

    • E.V.Tararushkin, V.V.Pisarev, A.G.Kalinichev (2022) Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field. Cement and Concrete Research, 156, 106759.

    • K.Damodaran, J.-M.Delaye, A.G.Kalinichev, S.Gin  (2022) Deciphering the non-linear impact of Al on chemical durability of silicate glass. Acta Materialia, 225, 117478.

    • K.B.Yu, G.M.Bowers, N.Loganathan, A.G.Kalinichev, A.O.Yazaydin (2021) Diffusion behavior of methane in 3D kerogen models. Energy & Fuels, 35, 16515-16526.

    • A.G.Kalinichev (2021) Atomistic modeling of clays and related nanoporous materials with ClayFF force field. In: C.I.Sainz-Díaz (ed.) Computational Modeling in Clay Mineralogy - AIPEA Educational Series, v.3, p.17-52, Digilabs Pub., Bari, Italy.

    • R.T. Cygan, J.A. Greathouse, A.G. Kalinichev (2021) Advances in Clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces. J. Phys. Chem. C, 125, 17573-17589.

    • D.I.Grekov, A.G.Kalinichev, T.Suzuki-Muresan, P.Pré, B.Grambow (2021) Direct experimental evidence of the effects of clay particles' basal-to-lateral surface ratio on CH4 / CO2 adsorption. J. Phys. Chem. C, 125, 11499-11507.

    • S.M.Mutisya, A.G.Kalinichev (2021) Carbonation reaction mechanisms of portlandite predicted from enhanced ab initio molecular dynamics simulations. Minerals, 11, 509.

    • D.I.Grekov, T.Suzuki-Muresan, A.G.Kalinichev, P.Pré, B.Grambow (2020) Thermodynamic data of adsorption reveal the entry of CH4 and CO2 in a smectite clay interlayer. Phys. Chem. - Chem. Phys., 22, 16727-16733.

    • A.N.Ay, B.Zumreoglu-Karan, A.G.Kalinichev, V.Rives, R.Trujillano, A.Temel (2020) Layered double hydroxide - borate composites supported on magnetic nanoparticles: preparation, characterization and molecular dynamics simulations. Journal of Porous Materials, 27, 735-743.

    • M.Szczerba, A.G.Kalinichev, M.Kowalik (2020) Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations. Applied Clay Science, 188, 105497.

    • N.Loganathan, A.O.Yazaydin, G.M.Bowers, B.F.Ngouana-Wakou, A.G.Kalinichev, R.J.Kirkpatrick (2020) Role of cations in the methane/carbon dioxide partitioning in nano- and mesopores of illite using constant reservoir composition molecular dynamics simulation. J. Phys. Chem. C., 124, 2490-2500.

    • I.Androniuk, A.G. Kalinichev (2020) Molecular dynamics simulation of the interaction of uranium (VI) with the
      C-S-H phase of cement in the presence of gluconate. Applied Geochemistry, 113, 104496.

    • S.V.Kraevsky, C.Tournassat, M.Vayer, F.Warmont, S.Grangeon, B.F.Ngouana-Wakou, A.G.Kalinichev (2020) Identification of montmorillonite particle edge orientations by atomic-force microscopy. Applied Clay Science, 186, 105442.

    • M. Pouvreau, J.A. Greathouse, R.T. Cygan, A.G. Kalinichev (2019) Structure of hydrated kaolinite edge surfaces: DFT results and further development of the ClayFF classical force field with metal-O-H angle bending terms. J. Phys. Chem. C, 123, 11628-11638.

    • N. Loganathan, G. M. Bowers, B.F. Ngouana-Wakou, A. G. Kalinichev, R. J. Kirkpatrick, A. O. Yazaydin (2019) Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling, Phys. Chem. - Chem. Phys., 21, 6917-6924.
    • N. Loganathan, G.M. Bowers, A.O. Yazaydin, H.T. Schaef, J. Loring, A.G. Kalinichev, R.J. Kirkpatrick (2018) Clay swelling in dry supercritical carbon dioxide: Effects of interlayer cations on the structure, dynamics, and energetics of CO2 intercalation probed by XRD, NMR and GCMD simulations. J. Phys. Chem. C, 122, 4391-4402.
    • N. Loganathan, G.M. Bowers, A.O. Yazaydin, A.G. Kalinichev, R.J. Kirkpatrick (2018) Competitive Adsorption of H2O and CO2 in 2-Dimensional Nano-Confinement: GCMD Simulations of Cs- and Ca-Hectorite. J. Phys. Chem. C, 122, 23460-23469.
    • N.Loganathan, A.O.Yazaydin, G.M.Bowers, A.G.Kalinichev, R.J.Kirkpatrick (2017) Molecular dynamics study of CO2 and H2O intercalation in smectite clays: Effect of temperature and pressure on interlayer structure and dynamics in hectorite. J. Phys. Chem. C, 121, 24527-24540.
    • R.K. Mishra, A.K. Mohamed, D. Geissbühler, H. Manzano, T. Jamil, R. Shahsavari, A.G.Kalinichev, S. Galmarini, L. Tao, H. Heinz, R. Pellenq, A.C.T. van Duin, S.C. Parker, R.J. Flatt, P. Bowen (2017) CEMFF: A force field database for cementitious materials- validations, applications and opportunities. Cement and Concrete Research, 102, 68-89.
    • M.Pouvreau, J.A.Greathouse, R.T.Cygan, A.G.Kalinichev (2017) Structure of hydrated gibbsite and brucite edge surfaces: DFT results and further development of the ClayFF classical force field with metal-O-H angle bending terms. Journal of Physical Chemistry C, 121, 14757-14771.   
    • A.G.Kalinichev (2017) Universality of hydrogen bond distributions in liquid and supercritical water. Journal of Molecular Liquids, 241, 1038-1043.
    • A.Idrissi, M.G.Kiselev, A.G.Kalinichev (2017) Supercritical fluids. Theory and applications. Introduction to the special issue dedicated to Prof. Yu.E.Gorbaty. Journal of Molecular Liquids, 239, 1-2.   
    • I.Androniuk, C.Landesman, P.Henocq, A.G.Kalinichev (2017) Adsorption of gluconate and uranyl on C-S-H phases: Combination of wet chemistry experiments and molecular dynamics simulations for the binary systems. Physics and Chemistry of the Earth, Parts A/B/C, 99, 194-203.   
    • N.Loganathan, A.G.Kalinichev (2017) Quantifying the mechanisms of site-specific ion exchange at an inhomogeneously charged surface: Case of Cs+/K+ on hydrated muscovite mica. Journal of Physical Chemistry C, 121, 7829-7836.   
    • A.G.Kalinichev, N. Loganathan, B.F. Ngouana-Wakou, Z. Chen (2017) Interaction of ions with hydrated clay surfaces: Computational molecular modeling for nuclear waste disposal applications. Procedia Earth and Planetary Science, 17, 566-569
    • A.G.Kalinichev, X.Liu, R.T.Cygan (2016) Molecular computer simulations of clays and clay-water interfaces - Recent progress, challenges, and opportunities. Introduction to the special issue. Clays and Clay Minerals, 64, 335-336.  
    • M.Szczerba, A.G.Kalinichev (2016) Intercalation of ethylene glycol in smectites: Several molecular simulation models verified by X-ray diffraction data. Clays and Clay Minerals, 64, 488-502.  
    • M.Szczerba, A.Kuligiewicz, A.Derkowski, V.Gionis, G.D.Chryssikos, A.G.Kalinichev (2016) Structure and dynamics of water-smectite interfaces: Hydrogen bonding and the origin of the sharp ODw/OHw infrared band from molecular simulations. Clays and Clay Minerals, 64, 452-471.   
    • N.Loganathan, A.O.Yazaydin, G.M.Bowers, A.G.Kalinichev, R.J.Kirkpatrick (2016) Structure, energetics and dynamics of Cs+ and H2O in hectorite: Molecular dynamics simulations with an unconstrained substrate surface. Journal of Physical Chemistry C, 120, 10298-10310.   
    • N.Loganathan, A.O.Yazaydin, G.M.Bowers, A.G.Kalinichev, R.J.Kirkpatrick (2016) Cation and water structure, dynamics and energetics in smectite clays: A molecular dynamics study of Ca-hectorite. Journal of Physical Chemistry C, 120, 12429-12439.   
    • M.Szczerba, A.Derkowski, A.G.Kalinichev, J.Srodon (2015) Molecular modeling of the effects of 40Ar recoil in illite particles on their K-Ar isotope dating. Geochimica et Cosmochimica Acta, 159, 162-176.
    • R.J.Kirkpatrick, A.G.Kalinichev, G.M.Bowers, A.Ö.Yazaydin, M.Krishnan, M.Saharay, C.P.Morrow (2015) NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review. American Mineralogist, 100, 1341-1354.   
    • A.G.Kalinichev (2014) Molecular structure and dynamics of nano-confined water: Computer simulations of aqueous species in clay, cement, and polymer membranes. In: Transport and Reactivity of Solutions in Confined Hydrosystems, NATO Science for Peace and Security Series C: Environmental Security (Mercury L., Tas N., Zilberbrand M., eds.), Springer-Verlag, Dordrecht, p.99-111.  
    • B.F. Ngouana-Wakou, A.G.Kalinichev (2014) Structural arrangements of isomorphic substitutions in smectites: Molecular simulation of the swelling properties, interlayer structure, and dynamics of hydrated Cs-montmorillonite revisited with new clay models. J.Phys.Chem.C, 118, 12758–12773.
    • M.Szczerba, Z.Klapyta, A.G.Kalinichev (2014) Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies. Applied Clay Science, 91, 87-97.  
    • C.P.Morrow, A.Ö.Yazaydin, M.Krishnan, G.M.Bowers, A.G.Kalinichev, R.J.Kirkpatrick (2013) Structure, energetics, and dynamics of smectite clay interlayer hydration: Molecular dynamics and metadynamics investigation of Na-hectorite. J.Phys.Chem.C, 117, 5172-5187.  
    • L.Narasimhan, A.G.Kalinichev (2013) On the hydrogen bonding structure at the aqueous interface of ammonium-substituted mica: A molecular dynamics simulation. Zeitschrift für Naturforschung, 68a, 91-100.   
    • A.G.Kalinichev (2013) Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations. Pure and Applied Chemistry, 85, 149-158.   
    • A.G.Kalinichev, E.Iskrenova-Tchoukova, W.-Y.Ahn, M.M.Clark, R.J.Kirkpatrick (2011) Effects of Ca2+ on supramolecular aggregation of natural organic matter in aqueous solutions: A comparison of molecular modeling approaches. Geoderma, 169, 27-32.   
    • E.Iskrenova-Tchoukova, A.G.Kalinichev, R.J.Kirkpatrick (2010) Metal cation complexation with natural organic matter in aqueous solutions: Molecular dynamics simulations and potentials of mean force. Langmuir, 26, 15909-15919.   
    • A.G.Kalinichev, P.Kumar, R.J.Kirkpatrick (2010) Effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids: Molecular dynamics computer simulations. Philosophical Magazine, 90, 2475-2488.   
    • R.T.Cygan, J.A.Greathouse, H.Heinz, A.G.Kalinichev (2009) Molecular models and simulations of layered materials. Journal of Materials Chemistry, 19, 2470-2481.   
    • I.S.Ufimtsev, A.G.Kalinichev, T.J.Martinez, R.J.Kirkpatrick (2009) A multistate empirical valence bond model for solvation and transport simulations of OH in aqueous solutions. Phys.Chem.-Chem.Phys., 11, 9420-9430.  
    • J.Wang, A.G.Kalinichev, R.J.Kirkpatrick (2009) Asymmetric hydrogen bonding and orientational ordering of water at hydrophobic and hydrophilic surfaces: A comparison of water/vapor, water/talc, and water/mica interfaces. J.Phys.Chem.C, 113, 11077–11085.
    • P.Kumar, A.G.Kalinichev, R.J.Kirkpatrick (2009) Hydrogen bonding structure and dynamics of aqueous carbonate species from Car-Parrinello molecular dynamics simulations. J.Phys.Chem.B, 113, 794-802.

    Courses currently taught

    2010 - present Integrated Nuclear Engineering Project in the framework of the International MSc program in Nuclear Engineering at the Institut Mines-Télécom Atlantique (former Ecole des Mines de Nantes). The combined lecture/discussion/practicum course is focused on molecular-level understanding and modeling of the physical and chemical processes and phenomena related to the technologies of geological nuclear waste disposal and other radiochemical applications.
    2016 - present Computational Molecular Modeling of Nanostructured Materials and Interfaces: Lecture course within the International MS Program Nano-Science and Nano-Technology for Civil Engineering at the Polytech Lille (University of Lille 1).


    New PhD and postdoctoral positions are available from time to time in our team in the area of atomistic computer simulations of materials and processes related to geological disposal of radioactive waste and other geochemical, environmental, and materials science applications. The new positions are usually announced on the Subatech web page. Informal inquiries can also be sent to the address above .

    One new postdoctoral opening is currently available.

    All applicants are expected to have a strong background in physics, chemistry, chemical engineering, materials science, or other related field, a good knowledge of computational chemistry, experience with ab initio and classical MD simulations, and a strong interest in the application of these atomistic modeling techniques to study fundamental properties of technologically, environmentally and geochemically important materials.

    PhD students are usually supported for 3 years to work towards their PhD degree in Physics or Chemistry within the Doctoral School 3MG - "Matter, Molecules, Materials, and Geosciences".