Andrey G. Kalinichev
- Chief Research Fellow:International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis
- Andrey G. Kalinichev has been at HSE University since 2017.
Education and Degrees
Candidate of Sciences* (PhD) in Chemical Physics, Burning and Explosion, Physics of Extreme Conditions
Thesis Title: "Computer simulation of thermodynamic properties of geochemical fluids at high temperatures and pressures"
Degree in Engineering Thermophysics
Odessa Technological Institute of Refrigerating Industry
According to the International Standard Classification of Education (ISCED) 2011, Candidate of Sciences belongs to ISCED level 8 - "doctoral or equivalent", together with PhD, DPhil, D.Lit, D.Sc, LL.D, Doctorate or similar. Candidate of Sciences allows its holders to reach the level of the Associate Professor.
Student Term / Thesis Papers
E. Tararushkin «Atomistic Computer Simulation of the Structure and Dynamics of Сl- and SO42- Ions in the Interlaminar Space and on the Surface of the Hydrated Cement Phase AFt (Ettringite, Ca6[Al(OH)6]2[SO4]3·26H2O) with Regard to a New Modification of the Force Field ClayFF». HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE), 2019
- Article Loganathan N., Bowers G. M., Yazaydin A. O., Schaef H. T., Loring J., Kalinichev A. G., Kirkpatrick R. J. 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. // The Journal of Physical Chemistry C. 2018. Vol. 122. No. 8. P. 4391-4402. doi
- Article Loganathan N., Bowers G. M., Yazaydin A. O., Kalinichev A. G., Kirkpatrick R. J. Competitive Adsorption of H2O and CO2 in 2-Dimensional Nano-Confinement: GCMD Simulations of Cs- and Ca-Hectorite // The Journal of Physical Chemistry C. 2018. Vol. 122. No. 41. P. 23460-23469. doi
- Article Androniuk I., Landesman C., Henocq P., Kalinichev A. G. 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. 2017. Vol. 99. P. 194-203. doi
- Chapter Kalinichev A. G., Loganathan N., Ngouana-Wakou B. F., Chen Z. Interaction of Ions with Hydrated Clay Surfaces: Computational Molecular Modeling for Nuclear Waste Disposal Applications, in: Procedia Earth and Planetary Science Vol. 17: 15th Water-Rock Interaction International Symposium, WRI-15. Elsevier, 2017. P. 566-569. doi
- Article Loganathan N., Yazaydin A. O., Bowers G. M., Kalinichev Andrey G, Kirkpatrick R. J. Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite // The Journal of Physical Chemistry C. 2017. Vol. 121. No. 44. P. 24527-24540. doi
- Article Loganathan N., Kalinichev A. G. Quantifying the mechanisms of site-specific ion exchange at an inhomogeneously charged surface: Case of Cs+/K+ on hydrated muscovite mica // The Journal of Physical Chemistry C. 2017. Vol. 121. P. 7829-7836. doi
- Article Pouvreau M., Greathouse J. A., Cygan R. T., Kalinichev A. G. 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 // The Journal of Physical Chemistry C. 2017. Vol. 121. No. 27. P. 14757-14771. doi
- Article Idrissi A., Kiselev M. G., Kalinichev A. G. Supercritical fluids - theory and applications. Introduction to a special issue of the Journal of Molecular Liquids dedicated to Prof. Yu. E. Gorbaty // Journal of Molecular Liquids. 2017. Vol. 239. P. 1-2. doi
- Article Kalinichev A. G. Universality of hydrogen bond distributions in liquid and supercritical water // Journal of Molecular Liquids. 2017. Vol. 241. P. 1038-1043. doi
- Article Mishra R. K., Kunhi Mohamed A., Geissbühler D., Manzano H., Jamil T., Shahsavari R., Kalinichev Andrey G, Galmarini S., Tao L., Heinz H., Pellenq R., van Duin A. C., Parker S. C., Flatt R. J., Bowen P. cemff: A force field database for cementitious materials including validations, applications and opportunities // Cement and Concrete Research. 2017. Vol. 102. P. 68-89. doi
- Article Loganathan N., Yazaydin A. O., Bowers G. M., Kalinichev A. G., Kirkpatrick R. J. Cation and water structure, dynamics and energetics in smectite clays: A molecular dynamics study of Ca-hectorite. // The Journal of Physical Chemistry C. 2016. Vol. 120. P. 12429-12439. doi
- Article Szczerba M., Kalinichev A. G. Intercalation of ethylene glycol in smectites: Several molecular simulation models verified by X-ray diffraction data. // Clays and Clay Minerals. 2016. Vol. 64. P. 488-502. doi
- Article Kalinichev A. G., Liu X., Cygan R. T. Molecular computer simulations of clays and clay-water interfaces: Recent progress, challenges, and opportunities - Introduction to a special issue of Clays and Clay Minerals // Clays and Clay Minerals. 2016. Vol. 64. P. 335-336. doi
- Article Szczerba M., Kuligiewicz A., Derkowski A., Gionis V., Chryssikos G. D., Kalinichev A. G. 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. 2016. Vol. 64. P. 452-471. doi
- Article Loganathan N., Yazaydin A. O., Bowers G. M., Kalinichev A. G., Kirkpatrick R. J. Structure, energetics and dynamics of Cs+ and H2O in hectorite: Molecular dynamics simulations with an unconstrained substrate surface. // The Journal of Physical Chemistry C. 2016. Vol. 120. P. 10298-10310. doi
- Article Szczerba M., Derkowski A., Kalinichev A. G., Srodon J. Molecular modeling of the effects of 40Ar recoil in illite particles on their K-Ar isotope dating. // Geochimica et Cosmochimica Acta. 2015. Vol. 159. P. 162-176. doi
- Article Kirkpatrick R. J., Kalinichev A. G., Bowers G. M., Yazaydin A. O., Krishnan M., Sharay M., Morrow C. P. NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review. // American Mineralogist. 2015. Vol. 100. P. 1341-1354. doi
- Article Szczerba M., Klapyta Z., Kalinichev A. G. Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies. // Applied Clay Science. 2014. Vol. 91. P. 87-97. doi
- Chapter Kalinichev A. G. 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. Dordrecht : Springer, 2014. P. 99-111. doi
- Article Ngouana-Wakou B. F., Kalinichev A. G. 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. // The Journal of Physical Chemistry C. 2014. Vol. 118. P. 12758-12773. doi
- Article Morrow C. P., Yazaydin A. O., Krishnan M., Bowers G. M., Kalinichev A. G., Kirkpatrick R. J. Structure, energetics, and dynamics of smectite clay interlayer hydration: Molecular dynamics and metadynamics investigation of Na-hectorite // The Journal of Physical Chemistry C. 2013. Vol. 117. P. 5172--5187. doi
- 2018ShaleXenvironmenT Dissemination Event (Doha). Presentation: Adsorption and Transport of Naturally Occurring Radioactive Materials (NORMs) in Clays — Atomistic Computational Modeling Approach
- 2nd Workshop "Calcium Silicate Hydrates containing Aluminium: C‐A‐S‐H" (Dübendorf). Presentation: Atomistic Modeling of the Structure and Dynamics of Water and Ions in Calcium Silicate Hydrate and Calcium Aluminate Hydrate Phases
- 55th Annual Meeting of the Clay Minerals Society (Urbana). Presentation: Interaction of Naturally Occurring Radioactive Materials (NORMs) with Clay Minerals iin the Context of Shale Gas Exploration
- Conference Cluster on the Problems of Solvation, Complex Formation in Solutions, Crystallization, and Smart Materials (Suzdal). Presentation: Atomistic Computational Modeling of Confined Aqueous Fluids in Natural and Synthetic Nanostructured Materials Relevant to Energy, Environmental, and Geochemical Applications
- Conference Cluster on the Problems of Solvation, Complex Formation in Solutions, Crystallization, and Smart Materials (Suzdal). Presentation: ClayFF Force Field and its Application for Atomistic Modeling of Nanoporous Materials and their Aqueous Interfaces
- Goldschmidt-2018 Conference (Boston). Presentation: Atomistic Computational Modeling of Contaminant Cation Adsorption at the Edge Surfaces of Clays
- 256th National Meeting of the American Chemical Society (Boston). Presentation: Adsorption of Radionuclide Cations on Clay Minerals - Atomistic Computational Modeling of the Basal and edge Surfaces
- XV РОССИЙСКАЯ КОНФЕРЕНЦИЯ (с международным участием) ПО ТЕПЛОФИЗИЧЕСКИМ СВОЙСТВАМ ВЕЩЕСТВ (РКТС-15) (Москва). Presentation: Новые возможности силового поля ClayFF для атомистического компьютерного моделирования природных и синтезированных нанопористых материалов и их гидратированных поверхностей
- 2017Nanocem Workshop – Atomistic Simulation in Cementitious Systems (Les Diablerets). Presentation: Molecular simulations of cementitious materials with ClayFF
- REIMEI International Workshop: "Radionuclides Remediation and Clean-Up" (Нант). Presentation: Computational Molecular Modeling of Materials and Processes Relevant for Geological Disposal of Radioactive Waste
- SXT -ShaleXenvironmenT European Consortium Reveiw Meeting (Флоренция). Presentation: Research activities of the work package 4 "Modelling of Confined Fluids"
- AIPEA School for Young Scientists "COMPUTATIONAL MODELING IN CLAY MINERALOGY" (Granada). Presentation: Molecular Dynamics Simulations of Clays and Related Materials with ClayFF
- 16th International Clay Conference (Granada). Presentation: HYDROPHOBICITY OF SMECTITE SURFACES PROBED BY MOLECULAR DYNAMICS SIMULATIONS
- 16th International Clay Conference (Granada). Presentation: FORCE FIELD PARAMETERIZATION FOR ACCURATE MOLECULAR MODELING OF CLAY EDGES IN CLASSICAL MD SIMULATIONS
- H2020 Shale gas projects clustering workshop (Брюссель). Presentation: Work Package 4 "Modelling of Confined Fluids" of the H2020 ShaleXenvironmenT project
- International Conference on Computer Simulation in Physics and beyond (Москва). Presentation: Computational Molecular Modeling of Aqueous Interfaces for Environmental and Materials Science Applications
Editorial board membership
2018: Member of the Editorial Board, Сверхкритические флюиды: Теория и практика.
2013: Member of the Editorial Board (Associate Editor), Clays and Clay Minerals.
2008: Member of the Editorial Council, Троицкий вариант. Наука.
2015–2017: Guest Editor (Special Issue "Supercritical fluids - theory and applications" dedicated to Prof. Yu. E. Gorbaty), Journal of Molecular Liquids.
2014–2016: Guest Editor (Special issue "Molecular computer simulations of clays and clay-water interfaces"), Clays and Clay Minerals.
2010- date Directeur de Recherche, Laboratoire Subatech (UMR 6457 - Institut Mines-Telecom Atlantique, Université de Nantes, CNRS/IN2P3), Nantes, FRANCE
2007- 2012 Research Associate Professor, Adjunct Professor, Department of Chemistry, Department of Geological Sciences, Michigan State University, USA
2000-2007 Research Associate Professor, Senior Research Scientist, Department of Geology, University of Illinois at Urbana-Champaign, USA
1998-2000 Visiting Senior Research Scientist / Visiting Assistant Professor, Department of Geology, Department of Chemistry, University of Illinois at Urbana-Champaign, USA
1994-2000 Head, Physical Research Laboratory, Institute of Experimental Mineralogy, Russian Academy of Sciences, Chernogolovka, Moscow Region, RUSSIA
1992-1994 Visiting Research Associate, Department of Geology, Department of Materials Science and Engineereing, University of Illinois at Urbana-Champaign, USA
1991-1994 Head, Computer Modeling Research Group, Inst. of Experimental Mineralogy, Russian Academy of Sciences, Chernogolovka, Moscow Region, RUSSIA
1989-1991 Alexander von Humboldt Research Fellow, Research Group of Physical Chemistry, Max-Planck-Institut für Chemie (Otto-Hahn-Institut), Mainz, GERMANY
1979-1989 Research Associate, Senior Research Associate, Laboratory of Hydrothermal Processes, Institute of Experimental Mineralogy, Russian Academy of Sciences, Chernogolovka, RUSSIA
Recent professional activities
Vice President – The Clay Minerals Society (2018 - present)
Member of the Editorial Board – Supercritical Fluids: Theory and Practice (2018 - present)
Associate Editor – Clays and Clay Minerals (2014 - present)
Guest Editor – Minerals, Special Issue “Molecular Simulation of Mineral-Solution Interfaces” (2016-2018)
Guest Editor – Journal of Molecular Liquids, Special Issue “Supercritical fluids: Theory and applications” (2015-2017)
Organizer and Co-Chairman, Special Session 22A “Multiscale modeling of mineral-fluid interaction”, Goldschmidt-2017 Conference, Paris, France, August 13-18, 2017.
Organizer and Co-Chairman – Special Session “Computational modeling of clay minerals and related materials”, 16th International Clay Conference, July 17 - 21, 2017, Granada, Spain
Co-Organizer and Lecturer – AIPEA School for Young Scientists “Computational modeling in clay mineralogy”, July 15 - 16, 2017, Granada, Spain
Organizer and Co-Chairman – Special Session “(Bio-)geochemistry of layered materials: From molecular-scale structure and reactivity to field-scale environmental and engineering applications” Goldschmidt-2016 Conference, June 26 – July 1, 2016, Yokohama, Japan
Co-Editor – The Geological Society of London Special Publication SP400: “Clays in Natural and Engineered Barriers for Radioactive Waste Confinement” (2013-2014)
Organizer and Co-Chairman - Special Session “Molecular simulation of clay minerals and reactions”, 51th Annual Meeting of the Clay Minerals Society, May 17-21 2014, College Station, TX, USA
Organizer and Co-Chairman - Special Session “Modeling the interface: Mineralogy, environment and energy applications”, 247th American Chemical Society National Meeting, March 16-20 2014, Dallas, TX, USA
Member of the Scientific Committee – 5th International Meeting “Clays in Natural & Engineered Barriers for Radioactive Waste Confinement”, Montpellier, France (2011-2012)
The regular workshop organized by the International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis presented reports on the modern development of supercomputer technologies, on the HSE supercomputer, and on the results of solving various real problems using atomic modeling.
On October 27, Higher School of Economics held the Lunokhod-1 science festival in the Digital October convention centre. Our laboratory presented an interactive supercomputer demonstration booth at the event. D.Sc. V.V.Stagailov delivered a popular science report “Why do we need supercomputers, how to design and use them?”.
An international team of scientists led by EPFL Lausanne, ETH Zurich and Rice University has created a database of molecular dynamics models that simulate the properties of cement in all its varieties.