Andrey Kalinichev

Présentation

https://www.imt-atlantique.fr/fr/personne/andrey-kalinichev

Publications

Article dans une revue (48)

Structure and properties of thaumasite and its aqueous interfaces revealed by molecular dynamics simulations Evgeny V. Tararushkin,Grigory S Smirnov,Nikolay D. Kondratyuk,Andrey G. Kalinichev Cement and Concrete Research, 2025, 197, pp.107944. ⟨10.1016/j.cemconres.2025.107944⟩ Article dans une revue hal-05153734v1
Atomistic Computer Simulations of Uranyl Adsorption on Hydrated Illite and Smectite Surfaces Anna D Krot,Irina E Vlasova,Evgeny V Tararushkin,Andrey G. Kalinichev Minerals, 2024, 14 (1), pp.109. ⟨10.3390/min14010109⟩ Article dans une revue hal-04412668v1
Structure and Properties of Water in a New Model of the 10-Å Phase: Classical and Ab Initio Atomistic Computational Modeling Evgeny V Tararushkin,Grigory S Smirnov,Andrey G. Kalinichev Minerals, 2023, 13 (8), pp.1018. ⟨10.3390/min13081018⟩ Article dans une revue hal-04197423v1
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 Evgeny V Tararushkin,Vasily V Pisarev,Andrey G. Kalinichev Minerals, 2023, 13 (3), pp.408. ⟨10.3390/min13030408⟩ Article dans une revue hal-04074730v1
Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study Evgeny V Tararushkin,Vasily V Pisarev,Andrey G. Kalinichev MATERIALS, 2023, 16 (14), pp.5026. ⟨10.3390/ma16145026⟩ Article dans une revue hal-04178843v1
Couette flow of pentane in clay nanopores: Molecular dynamics simulation Vasily V. Pisarev,Andrey G. Kalinichev J.Mol.Liq., 2022, 366, pp.120290. ⟨10.1016/j.molliq.2022.120290⟩ Article dans une revue hal-03790266v1
Structure of Hydrocarbon Fluid and Couette Flows in Slit Pores with Pyrophyllite Walls M.A Logunov,Andrey G. Kalinichev,V.V Pisarev Polymer Science A, 2022, 64 (6), pp.908-917. ⟨10.1134/s0965545x2270047x⟩ Article dans une revue hal-04042609v1
Molecular-level understanding of metal ion retention in clay-rich materials Xiandong Liu,Christophe Tournassat,Sylvain Grangeon,Andrey Kalinichev,Yoshio Takahashiet al. Nature Reviews Earth & Environment, 2022, 3, pp.461-476. ⟨10.1038/s43017-022-00301-z⟩ Article dans une revue insu-03714436v1
Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field Evgeny V. Tararushkin,Vasily V. Pisarev,Andrey G. Kalinichev Cement and Concrete Research, 2022, 156, pp.106759. ⟨10.1016/j.cemconres.2022.106759⟩ Article dans une revue hal-03609657v1
Deciphering the non-linear impact of Al on chemical durability of silicate glass Kamalesh Damodaran,Jean-Marc Delaye,Andrey G. Kalinichev,S. Gin Acta Materialia, 2022, 225, pp.117478. ⟨10.1016/j.actamat.2021.117478⟩ Article dans une revue hal-03521857v1
Atomistic Computer Modeling of Hydrocalumite As an Adsorbent for Radioactive Anions from Aqueous Solutions A.A. Glushak,E.V. Tararushkin,A.G. Kalinichev Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii, 2022, 96 (4), pp.748-750. ⟨10.1134/s0036024422040094⟩ Article dans une revue hal-03668888v1
Atomistic Modeling of the Structural and Dynamic Properties of Aqueous NaCl and Na2SO4 Solutions in the Interlayer Space of Ettringite E.V. Tararushkin,V.V. Pisarev,A.G. Kalinichev Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii, 2022, 96 (4), pp.818-823. ⟨10.1134/s0036024422040318⟩ Article dans une revue hal-03668889v1
Direct Experimental Evidence of the Effects of Clay Particles’ Basal-to-Lateral Surface Ratio on Methane and Carbon Dioxide Adsorption Denys I. Grekov,Andrey G. Kalinichev,Tomo Suzuki-Muresan,Pascaline Pré,Bernd Grambow Journal of Physical Chemistry C, 2021, 125 (21), pp.11499-11507. ⟨10.1021/acs.jpcc.1c00039⟩ Article dans une revue hal-03323262v1
Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces Randall T. Cygan,Jeffery A. Greathouse,Andrey G. Kalinichev Journal of Physical Chemistry C, 2021, 125 (32), pp.17573-17589. ⟨10.1021/acs.jpcc.1c04600⟩ Article dans une revue hal-03348058v1
Diffusion Behavior of Methane in 3D Kerogen Models Kai Bin Yu,Geoffrey M. Bowers,Narasimhan Loganathan,Andrey G. Kalinichev,A. Ozgur Yazaydin Energy & Fuels, 2021, 35 (20), pp.16515-16526. ⟨10.1021/acs.energyfuels.1c02167⟩ Article dans une revue hal-03436695v1
Carbonation Reaction Mechanisms of Portlandite Predicted from Enhanced Ab Initio Molecular Dynamics Simulations Sylvia M. Mutisya,Andrey G. Kalinichev Minerals, 2021, 11 (5), pp.509. ⟨10.3390/min11050509⟩ Article dans une revue hal-03321807v1
Molecular dynamics simulation of the interaction of uranium (VI) with the C–S–H phase of cement in the presence of gluconate Iuliia Androniuk,Andrey G. Kalinichev Appl.Geochem., 2020, 113, pp.104496. ⟨10.1016/j.apgeochem.2019.104496⟩ Article dans une revue hal-02510532v1
Layered double hydroxide - borate composites supported on magnetic nanoparticles: preparation, characterization and molecular dynamics simulations Ahmet Nedim Ay,Birgul Zumreoglu-Karan,Andrey G. Kalinichev,Vicente Rives,Raquel Trujillanoet al. Journal of Porous Materials, 2020, 27, pp.735-743. ⟨10.1007/s10934-019-00853-4⟩ Article dans une revue hal-03521798v1
Identification of montmorillonite particle edge orientations by atomic-force microscopy Sergey Kraevsky,Christophe Tournassat,Marylène Vayer,Fabienne Warmont,Sylvain Grangeonet al. Applied Clay Science, 2020, 186, 105442 (8 p.). ⟨10.1016/j.clay.2020.105442⟩ Article dans une revue insu-02476314v1
Thermodynamic data of adsorption reveal the entry of CH4 and CO2 in a smectite clay interlayer Denys I. Grekov,Tomo Suzuki-Muresan,Andrey G. Kalinichev,Pascaline Pré,Bernd Grambow Physical Chemistry Chemical Physics, 2020, 22 (29), pp.16727-16733. ⟨10.1039/D0CP02135K⟩ Article dans une revue hal-02911973v1
Role of Cations in the Methane/Carbon Dioxide Partitioning in Nano- and Mesopores of Illite Using Constant Reservoir Composition Molecular Dynamics Simulation Narasimhan Loganathan,A. Ozgur Yazaydin,Geoffrey M. Bowers,Brice F. Ngouana-Wakou,Andrey G. Kalinichevet al. J.Phys.Chem.C, 2020, 124 (4), pp.2490-2500. ⟨10.1021/acs.jpcc.9b10051⟩ Article dans une revue hal-02483968v1
Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations Marek Szczerba,Andrey G. Kalinichev,Mariola Kowalik Applied Clay Science, 2020, 188, pp.105497. ⟨10.1016/j.clay.2020.105497⟩ Article dans une revue hal-02542868v1
Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms Maxime Pouvreau,Jeffery A. Greathouse,Randall T. Cygan,Andrey G. Kalinichev J.Phys.Chem.C, 2019, 123 (18), pp.11628-11638. ⟨10.1021/acs.jpcc.9b00514⟩ Article dans une revue hal-02317376v1
Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling Narasimhan Loganathan,Geoffrey M. Bowers,Brice F. Ngouana Wakou,Andrey G. Kalinichev,R. James Kirkpatricket al. Phys.Chem.Chem.Phys., 2019, 21 (13), pp.6917-6924. ⟨10.1039/C9CP00851A⟩ Article dans une revue hal-02303088v1
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 Narasimhan Loganathan,Geoffrey M. Bowers,A. Ozgur Yazaydin,Herbert Todd Schaef,John Loringet al. Journal of Physical Chemistry C, 2018, 122 (8), pp.4391 - 4402. ⟨10.1021/acs.jpcc.7b12270⟩ Article dans une revue in2p3-01891525v1
Competitive Adsorption of H${_2}$O and CO${_2}$ in 2-Dimensional Nano-Confinement: GCMD Simulations of Cs- and Ca-Hectorite Narasimhan Loganathan,Geoffrey M. Bowers,A. Ozgur Yazaydin,Andrey G. Kalinichev,R. James Kirkpatrick Journal of Physical Chemistry C, 2018, 122 (41), pp.23460-23469. ⟨10.1021/acs.jpcc.8b06602⟩ Article dans une revue in2p3-01891516v1
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 Maxime Pouvreau,Jeffery A. Greathouse,Randall T. Cygan,Andrey G. Kalinichev Journal of Physical Chemistry C, 2017, 121 (27), pp.14757-14771. ⟨10.1021/acs.jpcc.7b05362⟩ Article dans une revue in2p3-01577624v1
Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite Narasimhan Loganathan,A. Ozgur Yazaydin,Geoffrey M. Bowers,Andrey G. Kalinichev,R. James Kirkpatrick Journal of Physical Chemistry C, 2017, 121 (44), pp.24527-24540. ⟨10.1021/acs.jpcc.7b06825⟩ Article dans une revue in2p3-01633098v1
Adsorption of gluconate and uranyl on C-S-H phases: Combination of wet chemistry experiments and molecular dynamics simulations for the binary systems Iuliia Androniuk,Catherine Landesman,Pierre Henocq,Andrey G. Kalinichev Physics and Chemistry of the Earth. Parts A/B/C, 2017, 99, pp.194-203. ⟨10.1016/j.pce.2017.05.005⟩ Article dans une revue in2p3-01577625v1
Introduction to the special issue of the Journal of Molecular Liquids &quot;Supercritical fluids. Theory and applications&quot; dedicated to Prof. Yu. E. Gorbaty Abdenacer Idrissi,M.G. Kiselev,Andrey G. Kalinichev Journal of Molecular Liquids, 2017, 239, pp.1-2. ⟨10.1016/j.molliq.2017.05.073⟩ Article dans une revue in2p3-01577628v1
cemff : A force field database for cementitious materials including validations, applications and opportunities Ratan Mishra,Aslam Kunhi Mohamed,David Geissbühler,Hegoi Manzano,Tariq Jamilet al. Cement and Concrete Research, 2017, 102, pp.68 - 89. ⟨10.1016/j.cemconres.2017.09.003⟩ Article dans une revue in2p3-01633100v1
Universality of hydrogen bond distributions in liquid and supercritical water Andrey G. Kalinichev Journal of Molecular Liquids, 2017, 241, pp.1038-1043. ⟨10.1016/j.molliq.2017.06.114⟩ Article dans une revue in2p3-01577627v1
Quantifying the Mechanisms of Site-Specific Ion Exchange at an Inhomogeneously Charged Surface: Case of Cs+/K+ on Hydrated Muscovite Mica Narasimhan Loganathan,Andrey G. Kalinichev Journal of Physical Chemistry C, 2017, 121 (14), pp.7829-7836. ⟨10.1021/acs.jpcc.6b13108⟩ Article dans une revue in2p3-01577623v1
Interaction of Ions with Hydrated Clay Surfaces: Computational Molecular Modeling for Nuclear Waste Disposal Applications Andrey G. Kalinichev,Narasimhan Loganathan,Brice F. Ngouana-Wakou,Zongyuan Chen Procedia Earth and Planetary Science, 2017, 17, pp.566 - 569. ⟨10.1016/j.proeps.2016.12.144⟩ Article dans une revue in2p3-01577622v1
Structure, Energetics, and Dynamics of Cs+ and H2O in Hectorite: Molecular Dynamics Simulations with an Unconstrained Substrate Surface Narasimhan Loganathan,A. Ozgur Yazaydin,Geoffrey M. Bowers,Andrey G. Kalinichev,R. James Kirkpatrick Journal of Physical Chemistry C, 2016, 120 (19), pp.10298-10310. ⟨10.1021/acs.jpcc.6b01016⟩ Article dans une revue in2p3-01577618v1
Cation and water structure, dynamics and energetics in smectite clays: A molecular dynamics study of Ca-hectorite Narasimhan Loganathan,A. Ozgur Yazaydin,Geoffrey M. Bowers,Andrey G. Kalinichev,R. James Kirkpatrick Journal of Physical Chemistry C, 2016, 120, pp.12429-12439. ⟨10.1021/acs.jpcc.6b00230⟩ Article dans une revue in2p3-01577617v1
Introduction to a Special Issue on Molecular Computer Simulations of Clays and Clay-Water Interfaces: Recent Progress, Challenges, and Opportunities Andrey G. Kalinichev,Xiandong Liu,Randall T. Cygan Clays and Clay Minerals, 2016, 64 (4), pp.335-336. ⟨10.1346/ccmn.2016.0640400⟩ Article dans une revue in2p3-01577619v1
Intercalation of Ethylene Glycol in Smectites: Several Molecular Simulation Models Verified by X-Ray Diffraction Data Marek Szczerba,Andrey G. Kalinichev Clays and Clay Minerals, 2016, 64 (4), pp.488-502. ⟨10.1346/ccmn.2016.0640411⟩ Article dans une revue in2p3-01577620v1
Structure and Dynamics of Water-Smectite Interfaces: Hydrogen Bonding and the Origin of the Sharp O-Dw/O-Hw Infrared Band From Molecular Simulations Marek Szczerba,Artur Kuligiewicz,Arkadiusz Derkowski,Vassilis Gionis,Georgios D. Chryssikoset al. Clays and Clay Minerals, 2016, 64 (4), pp.452-471. ⟨10.1346/ccmn.2016.0640409⟩ Article dans une revue in2p3-01577621v1
Molecular modeling of the effects of 40Ar recoil in illite particles on their K–Ar isotope dating M. Szczerba,A. Derkowski,Andrey G. Kalinichev,J. Środoń Geochimica et Cosmochimica Acta, 2015, 159, pp.162-176. ⟨10.1016/j.gca.2015.03.005⟩ Article dans une revue in2p3-01166255v1
NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review R. James Kirkpatrick,Andrey G. Kalinichev,Geoffrey M. Bowers,A. Özgür Yazaydin,Marimuthu Krishnanet al. The American Mineralogist, 2015, 100 (7), pp.1341-1354. ⟨10.2138/am-2015-5141⟩ Article dans une revue hal-01201699v1
Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies Marek Szczerba,Zenon Klapyta,Andrey G. Kalinichev Applied Clay Science, 2014, 91-92, pp.87-97. ⟨10.1016/j.clay.2014.02.014⟩ Article dans une revue in2p3-01066243v1
Structural Arrangements of Isomorphic Substitutions in Smectites: Molecular Simulation of the Swelling Properties, Inter layer Structure, and Dynamics of Hydrated Cs-Montmorillonite Revisited with New Clay Models Brice F. Ngouana W.,Andrey G. Kalinichev Journal of Physical Chemistry C, 2014, 118 (24), pp.12758-12773. ⟨10.1021/jp500538z⟩ Article dans une revue hal-01204897v1
Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite C.P. Morrow,A.O. Yazaydin,M. Krishnan,G.M. Bowers,Andrey G. Kalinichevet al. Journal of Physical Chemistry C, 2013, 117, pp.5172-5187. ⟨10.1021/jp312286g⟩ Article dans une revue in2p3-00870391v1
On the hydrogen bonding structure at the aqueous interface of ammonium-substituted mica: A molecular dynamics simulation L. Narasimhan,Andrey G. Kalinichev Zeitschrift für Naturforschung A, 2013, 68, pp.91-100. ⟨10.5560/ZNA.2012-0101⟩ Article dans une revue in2p3-00768710v1
Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations Andrey G. Kalinichev Pure and Applied Chemistry, 2012, ⟨10.1351/PAC-CON-12-05-11⟩ Article dans une revue in2p3-00769189v1
Effects of Ca2+ on supramolecular aggregation of natural organic matter in aqueous solutions: A comparison of molecular modeling approaches Andrey G. Kalinichev,E. Iskrenova-Tchoukova,W.-Y. Ahn,M. M. Clark,J. Kirkpatrick Geoderma, 2011, 169, pp.27-32. ⟨10.1016/j.geoderma.2010.09.002⟩ Article dans une revue in2p3-00663428v1
Metal cation complexation with natural organic matter in aqueous solutions: Molecular dynamics simulations and potentials of mean force E. Iskrenova-Tchoukova,Andrey G. Kalinichev,R. James Kirkpatrick Langmuir, 2010, 26, pp.15909-15919. ⟨10.1021/la102535n⟩ Article dans une revue in2p3-00769191v1

Communication dans un congrès (124)

Atomistic computational modelling of thaumasite and its aqueous interfaces Evgeny V. Tararushkin,Grigory S Smirnov,Nikolay D. Kondratyuk,Andrey G. Kalinichev 18th International Clay Conference, Jul 2025, Dublin, Ireland Communication dans un congrès hal-05442191v1
Atomistic Insight Into Actinyl (UO22+, NpO2+) Adsorption on Smectite in the Presence of Small Organic and Inorganic Ligands Jakub Ličko,Andrey G. Kalinichev Goldschmidt-2025 Conference, Jul 2025, Prague (CZ), Czech Republic Communication dans un congrès hal-05442175v1
How is actinyls' adsorption on clays affected by the presence of ligands? - A molecular dynamics study Jakub Ličko,Andrey G. Kalinichev CECAM International Symposium "Molecular modeling in soil science – achievements and perspectives", Sep 2025, Vienna, Austria Communication dans un congrès hal-05442234v1
Atomistic insight into the effects of actinyl-ligand interactions on the actinyl retention by clay minerals Jakub Ličko,Andrey G. Kalinichev 18th International Clay Conference, Jul 2025, Dublin, Ireland Communication dans un congrès hal-05442211v1
ClayFF and recent developments in atomistic computational modeling of geomaterials and their fluid interfaces Andrey G. Kalinichev Goldschmidt-2025 Conference, Jul 2025, Prague (CZ), Czech Republic Communication dans un congrès hal-05442161v1
Recent advances in ClayFF force field development for molecular modeling of soil minerals and their interfaces with organic matter Andrey G. Kalinichev CECAM International Symposium "Molecular modeling in soil science – achievements and perspectives", Sep 2025, Vienna (Austria), Austria Communication dans un congrès hal-05442226v1
STRUCTURAL, MECHANICAL AND VIBRATIONAL PROPERTIES OF THAUMASITE FROM CLASSICAL ATOMISTIC SIMULATIONS Evgeny V. Tararushkin,Andrey G. Kalinichev 78th RILEM Annual Week and RILEM Conference on Sustainable Materials and Structures: Meeting the major challenges of the 21st century – SMS 2024, Aug 2024, Toulouse, France Communication dans un congrès hal-05442060v1
Recent Advances in ClayFF Force Field Development for Computational Molecular Modeling of Clays, other Nanostructured Materials, and their Fluid Interfaces Andrey G. Kalinichev Clay Minerals Group Research Progress Meeting “Molecular modeling in Clay Science”, Mineralogical Society of the UK and Ireland, May 2024, Edinbugrh, Scotland, United Kingdom Communication dans un congrès hal-05442095v1
Investigating How the Adsorption of Actinyls on Clay Minerals is Affected by Small Organic Molecules Jakub Ličko,Andrey G. Kalinichev Clay Minerals Group Research Progress Meeting “Molecular modeling in Clay Science”, May 2024, Edinburgh, United Kingdom Communication dans un congrès hal-05462565v1
Molecular mechanisms of H2 gas adsorption in clays in the context of geological nuclear waste disposal: Insights from classical atomistic simulations Andrey G. Kalinichev,Sylvia M. Mutisya,Pinar Citli Colloque annuel du GDR HydroGEMM, Nov 2024, Paris, France Communication dans un congrès hal-05442116v1
Actinyl adsorption on clays in the presence of organics – a molecular dynamics study Jakub Ličko,Andrey G. Kalinichev 11th Mid-European Clay Conference, Sep 2024, Pilsen, CZ, Czech Republic Communication dans un congrès hal-05442104v1
Clay Surfaces – Are They Hydrophilic or Hydrophobic? Andrey G. Kalinichev EMLG - JMLG 2023 Conference, Sep 2023, Bordeaux, France Communication dans un congrès hal-05433632v1
Atomistic simulation of glass alteration J.-M. Delaye,Sumit Tiwari,S. Gin,P. Fossati,Andrey G. Kalinichev Sumglass 2023, CEA, Sep 2023, Nimes, France Communication dans un congrès cea-04737893v1
Nanoconfined Water in the 10-Å Phase at Subduction Zone Conditions: Classical and Ab Initio MD Simulations up to 7 GPa and 800 K Evgeny V Tararushkin,Grigory S Smirnov,Andrey G. Kalinichev Goldschmidt-2023 Conference, Jul 2023, Lyon, France Communication dans un congrès hal-05433628v1
ATOMISTIC SIMULATIONS OF HYDROGEN ADSORPTION AND TRANSPORT IN HYDRATED NA- AND CA-MONTMORILLONITES FOR RADIOACTIVE WASTE AND SPENT FUEL DISPOSAL APPLICATIONS Pinar Citli,Andrey G. Kalinichev EuroClay-2023 Conference, Jul 2023, Bari (IT), Italy Communication dans un congrès hal-05433631v1
New insights into Monte Carlo simulation of borosilicate glass aqueous alteration Sumit Tiwari,J.-M. Delaye,S. Gin,Paul C.M. Fossati,Andrey G. Kalinichev Sumglass 2023, CEA, Sep 2023, Nimes, France Communication dans un congrès cea-04737907v1
A study by molecular dynamics of the energies of hydrolysis and reformation of chemical bonds in aluminosilicate glasses J.-M. Delaye,Kamalesh Damodaran,Thiruvilla Mahadevan,Andrey G. Kalinichev,S. Ginet al. 31st International Materials Research Congress, SOCIEDAD MEXICANA DE MATERIALES, Aug 2023, Cancun, Mexico, Mexico Communication dans un congrès cea-04737816v1
Molecular Dynamics Simulations of Hydrogen Gas Adsorption in Clays: Implications for Sustainable Radioactive Waste Disposal Sylvia M. Mutisya,Andrey G. Kalinichev EuroClay-2023 Conference, Jul 2023, Bari, Italy Communication dans un congrès hal-05433630v1
Atomistic simulations of hydrogen adsorption and transport in hydrated Na- and Ca-montmorillonite: Effects of temperature, pressure, pore size and interlayer cations Pinar Citli,Andrey G. Kalinichev Goldschmidt-2023 Conference, Jul 2023, Lyon, France Communication dans un congrès hal-05433623v1
Structure and adsorption mechanisms of hydrogen gas on water-saturated montmorillonite clay: A molecular dynamics study Sylvia M. Mutisya,Andrey G. Kalinichev InterPore-2023 - 15th International Conference on Porous Media and Annual Meeting of the International Society for Porous Media, May 2023, Edinbourgh, United Kingdom Communication dans un congrès hal-05432410v1
Recent Advances in ClayFF Force Field Development for Computational Molecular Modeling of Nanostructured and Nanoporous Materials and their Fluid Interfaces Andrey G. Kalinichev CECAM Flagship Workshop “Computational methods for modelling bionano interactions and nanomaterials functionality”, Jun 2023, Dublin (Ireland), Ireland Communication dans un congrès hal-05433617v1
COMPUTATIONAL CHEMISTRY APPROACHES TO PREDICTIVE MULTISCALE MODELLING OF MIGRATION PROCESSES: CURRENT CHALLENGES AND OPPORTUNITIES Andrey G. Kalinichev Migration 2023 - 18th International Conference on the Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2023, Nantes (France), France Communication dans un congrès hal-05441851v1
Structure and Properties of Calcium Aluminates as Adsorbents for Anionic Radionuclides Andrey G. Kalinichev,Artem A Glushak,Evgeny V Tararushkin,Grigory S Smirnov 6th International Workshop on Mechanisms and Modelling of Waste / Cement Interactions, Nov 2023, Prague (CZ), Czech Republic Communication dans un congrès hal-05433635v1
Molecular Simulations of Hydrogen Gas Adsorption in Clays in the Context of Geological Radioactive Waste Disposal Andrey G. Kalinichev,Sylvia M. Mutisya,Pinar Citli 60th Annual Meeting of The Clay Minerals Society, The Clay Minerals Society, May 2023, Austin, United States Communication dans un congrès hal-05432406v1
Classical atomistic simulations of the 10Å phase at high temperatures and pressures Evgeny V Tararushkin,Andrey G. Kalinichev XVII INTERNATIONAL CLAY CONFERENCE ICC 2022, AIPEA, Jul 2022, Istanbul, Turkey Communication dans un congrès hal-05432398v1
Deciphering the non-linear impact of Al on chemical durability of silicate glass Kamalesh Damodaran,J.-M. Delaye,Andrey G. Kalinichev,S. Gin GOMD 2022, American Ceramic Society, May 2022, Baltimore (MA), United States Communication dans un congrès cea-04737772v1
Interaction of CsCl and CsI aqueous solutions with ettringite probed by atomistic computer simulations Evgeny V. Tararushkin,Andrey G. Kalinichev 4th International Symposium on Cement-Based Materials for Nuclear Wastes, May 2022, Avignon, France Communication dans un congrès hal-05432237v1
Atomistic Computer Simulations of the Adsorption and Transport of H2 Gas in Smectite Clay Nanopores Andrey G. Kalinichev,Sylvia M. Mutisya,Pinar Citli Colloque d’ouverture du GdR HydroGEMM, CNRS, Nov 2022, Bordeaaux, France Communication dans un congrès hal-05432402v1
Atomistic computer simulation of the structure and properties of iodide-containing hydrocalumite (AFm phase) Andrey G. Kalinichev,Artem Glushak,Evgenii Tararushkin International Workshop "Processes Influencing Radionuclide Transport and Retention - Investigations Across Scales - TransRet2020", Oct 2021, Kalsruhe, Germany Communication dans un congrès hal-03522010v1
Equation of state and elasticity of brucite at high temperatures and pressures from classical atomistic simulations Evgenii Tararushkin,Andrey G. Kalinichev Goldschmidt-2021 Conference, Jul 2021, Lyon, France Communication dans un congrès hal-03522029v1
Structure and properties of calcium aluminates and their aqueous interfaces revisited with a new series of ClayFF-based atomistic simulations Andrey G. Kalinichev,Evgenii Tararushkin,Artem Glushak 2021 ACS Fall National Meeting, Aug 2021, Atlanta, GA, United States Communication dans un congrès hal-03522022v1
Equations of state and elasticity of brucite and portlandite at high temperatures and pressures from classical atomistic simulations Evgenii Tararushkin,Andrey G. Kalinichev XXXVI International Conference on Interaction of Intense Energy Fluxes with Matter (ELBRUS 2021), Mar 2021, Elbrus, Russia Communication dans un congrès hal-03521994v1
Atomistic computational modeling of hydrocalumite as adsorbent for radioactive anions from aqueous solutions Artem Glushak,Evgenii Tararushkin,Andrey G. Kalinichev International Conference Cluster-2021, Sep 2021, Ivanovo, Russia Communication dans un congrès hal-03522016v1
Transport properties of confined hydrocarbons in slit pores Vasily Pisarev,Andrey G. Kalinichev Goldschmidt-2021 Conference, Jul 2021, Lyon, France Communication dans un congrès hal-03522032v1
Atomistic modeling of the structure and dynamcis of aqueous NaCl and Na2SO4 solutions at the interface with ettringite crystals Evgenii Tararushkin,Vasily Pisarev,Andrey G. Kalinichev International Conference Cluster-2021, Sep 2021, Ivanovo, Russia Communication dans un congrès hal-03522013v1
Structural and vibrational properties of ettringite from classical atomistic simulations Evgenii Tararushkin,Vasily Pisarev,Andrey G. Kalinichev Goldschmidt-2021 Conference, Jul 2021, Lyon, France Communication dans un congrès hal-03522026v1
Atomistic computer simulations of the cement degradation mechanisms in the context of geological carbon sequestration Sylvia M. Mutisya,Andrey G. Kalinichev Goldschmidt-2021 Conference, Jul 2021, Lyon, France Communication dans un congrès hal-03522031v1
Recent advances and perspectives of the atomistic computational modeling of mineral-solution interfaces with the ClayFF force field Andrey G. Kalinichev International Conference Cluster-2021, Sep 2021, Ivanovo, Russia Communication dans un congrès hal-03521873v1
On the Relative Hydrophilicity and Hydrophobicity of Clayey Materials' Surfaces Andrey G. Kalinichev 4th Russian Conference on the Physics of Aqueous Solutions, Dec 2021, Moscow, Russia Communication dans un congrès hal-03522004v1
Equation of state and the topology of hydrogen bonding networks in water at high temperatures and pressures Andrey G. Kalinichev XXXVI International Conference on Interaction of Intense Energy Fluxes with Matter (ELBRUS 2021), Mar 2021, Elbrus, Russia Communication dans un congrès hal-03521992v1
Interaction of aqueous salt solutions with the surface of ettringite: Atomistic simulation using the modified ClayFF force field Evgenii Tararushkin,Vasily Pisarev,Andrey G. Kalinichev 57th Annual Meeting of the Clay Minerals Society, Oct 2020, Richland, WA, United States Communication dans un congrès hal-03521999v1
Atomistic simulations of brucite compressibility over wide ranges of pressure and temperature Evgenii Tararushkin,Andrey G. Kalinichev 57th Annual Meeting of the Clay Minerals Society, Oct 2020, Richland, WA, United States Communication dans un congrès hal-03521995v1
A direct experimental evidence of the influence of clay textural properties on CH4 and CO2 adsorption Denys Grekov,Andrey G. Kalinichev,Tomo Suzuki,Pascaline Pre,Bernd Grambow AFA 2020 : 9èmes Journées de l'Association Française de l'Adsorption, Jan 2020, Marne la Vallée, France Communication dans un congrès hal-02881430v1
Universality of hydrogen bond distributions in liquid and supercritical water Andrey G. Kalinichev 3d Russian Conference on the Physics of Aqueous Solutions, Dec 2020, Moscow, Russia Communication dans un congrès hal-03522002v1
Molecular dynamics simulation of the effects of small organic molecules on the adsorption and transport of radionuclides in clay materials Debashish Banerjee,Andrey G. Kalinichev 57th Annual Meeting of the Clay Minerals Society, Oct 2020, Richland, WA, United States Communication dans un congrès hal-03522001v1
Recent advances in atomistic simulations of clays, clay-related materials, and their interfaces with natural fluids Andrey G. Kalinichev CLAYS 2019 : IV Russian conference on clays and clay minerals, 2019, Moscou, Russia Communication dans un congrès hal-02299403v1
Atomistic simulations of CO2-H2O fluid transport and reactivity within cement nanopores S.M. Mutisya,Andrey G. Kalinichev GOLDSCHMIDT 2019 Conference, Aug 2019, Barcelone, Spain Communication dans un congrès hal-02299393v1
SUPERCRITICAL CARBON DIOXIDE IN THE NANOPORES OF MINERALS AND CEMENTITIOUS MATERIALS UNDER CONDITIONS OF GEOLOGICAL CARBON SEQUESTRATION Andrey G. Kalinichev,M. Mutisya S.,N. Loganathan,A.O. Yazaydin,G.M. Bowerset al. 10th Scientific and Engineering Conference "Supercritical Fluids: Fundamentals, Technologies, Innovations", Oct 2019, Rostov-on-Don, Russia Communication dans un congrès hal-02299396v1
Identification of montmorillonite particle edge orientations by atomic‐force microscopy S.V. Kraevsky,C. Tournassat,Andrey G. Kalinichev,Marylène Vayer,B.F. Ngouana-Wakou EuroClay -2019 Conference, Jul 2019, Paris, France Communication dans un congrès hal-02299390v1
Methane / carbon dioxide partitioning in clay nano- and meso­‐pores: Molecular dynamics modeling with constant reservoir composition N. Loganathan,G.M. Bowers,B.F. Ngouana-Wakou,Andrey G. Kalinichev,R.J. Kirkpatricket al. EuroClay -2019 Conference, Jul 2019, Paris, France Communication dans un congrès hal-02299385v1
Atomistic simulation of the adsorption and transport of naturally occurring radioactive materials in clay nanopores in the context of shale gas exploration Andrey G. Kalinichev,B.F. Ngouana-Wakou,I. Androniuk INTERPORE 2019 : 11th Annual Meeting of InterPore, May 2019, Valence, Spain Communication dans un congrès hal-02299383v1
Ionic adsorption on the (010) and (110) edge surfaces of kaolinite: Molecular dynamics simulation with updated ClayFF potential I. Androniuk,B.F. Ngouana-Wakou,Andrey G. Kalinichev EuroClay -2019 Conference, Jul 2019, Paris, France Communication dans un congrès hal-02299387v1
Classical atomistic modeling of mineral/fluid interfaces: Challenges and limits of multiscale approaches, using ClayFF as an example Andrey G. Kalinichev Rencontres Prospectives 2019: "Modélisations multi-échelle", Jun 2019, Nantes, France Communication dans un congrès hal-02299399v1
Atomistic modeling of fluid transport in cement in CO2 storage environments S.M. Mutisya,Andrey G. Kalinichev 5th International Workshop “Mechanisms and Modelling of Waste / Cement Interactions”, Mar 2019, Karlsruhe, Germany Communication dans un congrès hal-02299378v1
Adsorption and Transport of Naturally Occurring Radioactive Materials (NORMs) in Clays: Atomistic Computational Modeling Approach Andrey G. Kalinichev ShaleXenvironmenT 2018 Dissemination Event, Mar 2018, Doha, Qatar Communication dans un congrès hal-02299203v1
Grand canonical molecular dynamics simulation of supercritical carbon dioxide and methane intercalation in smectite interlayers N Loganathan,O Yazaydin,G Bowers,,Andrey G. Kalinichev,Rj Kirkpatrick 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, Mar 2018, New Orléans, United States Communication dans un congrès hal-02299168v1
Molecular dynamics modelling of the interaction of uranium (VI) with C-S-H phases in the presence of organic additives I. Androniuk,Andrey G. Kalinichev 5th International Workshop “Mechanisms and Modelling of Waste / Cement Interactions”, Mar 2018, Karlsruhe, Germany Communication dans un congrès hal-02299375v1
Adsorption of radionuclide cations on clay minerals - atomistic computational modeling of the basal and edge surfaces Andrey G. Kalinichev,B Ngouana-Wakou,I Androniuk 256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond, Aug 2018, Boston MA, United States Communication dans un congrès hal-02299163v1
Atomistic computational modeling of contaminant cation adsorption at the edge surfaces of clays B.F. Ngouana-Wakou,I. Androniuk,Andrey G. Kalinichev Goldschmist-2018 Conference, Aug 2018, Boston, United States Communication dans un congrès hal-02299237v1
New opportunities of the ClayFF force field for atomistic computer modeling of natural and synthetic nanoporous materials and their hydrated interfaces Andrey G. Kalinichev XV Russian Conference on Thermophysical Properties of Substances, Oct 2018, Moscou, Russia Communication dans un congrès hal-02299230v1
Interaction of uranyl ions with C-S-H Phases in the presence of organic additives: A molecular dynamics study I. Androniuk,Andrey G. Kalinichev Conference NUWCEM-2018 (“Cement-Based Materials for Nuclear Wastes”), Oct 2018, Avignon, France Communication dans un congrès hal-02299239v1
Molecular dynamics simulations of heavy metals adsorption on clay minerals C. Zhang,Andrey G. Kalinichev,X. Liu 55th Annual Meeting of the Clay Minerals Society, Jun 2018, Urbana, United States Communication dans un congrès hal-02299189v1
Atomistic computational modeling of confined aqueous fluids in natural and synthetic nanostructured materials relevant to energy, environmental, and geochemical applications Andrey G. Kalinichev Conference Cluster on the Problems of Solvation, Complex Formation in Solutions, Crystallization, and Smart Materials, Jul 2018, Suzdal, Russia Communication dans un congrès hal-02299212v1
Interaction of naturally occurring radioactive materials (NORMs) with clay minerals in the context of shale gas exploration Andrey G. Kalinichev,B. Ngouana-Wakou,I. Androniuk 55th Annual Meeting of the Clay Minerals Society, Jun 2018, Urbana, United States Communication dans un congrès hal-02299195v1
Investigation of geochemically relevant supercritical fluids interaction with clay minerals present in deep geological formations using grand canonical molecular N Loganathan,O Yazaydin,G Bowers,,Andrey G. Kalinichev,Rj Kirkpatrick 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, Mar 2018, New Orleans, United States Communication dans un congrès hal-02299175v1
Atomistic modeling of the structure and dynamics of water and ions in calcium silicate hydrate and calcium aluminate hydrate phases Andrey G. Kalinichev 2nd Workshop "Calcium Silicate Hydrates containing Aluminium: C‐A‐S‐H", Apr 2018, Dübendorf, Switzerland Communication dans un congrès hal-02299216v1
ClayFF force field and its application for atomistic modeling of nanoporous materials and their aqueous interfaces Andrey G. Kalinichev Conference Cluster on the Problems of Solvation, Complex Formation in Solutions, Crystallization, and Smart Materials, Jul 2018, Suzdal, Russia Communication dans un congrès hal-02299207v1
Molecular simulations of fluid-solid interfaces around hydrated clay particle edges and site-specific adsorption of divalent cations at these surfaces B Ngouana-Wakou,I Androniuk,Andrey G. Kalinichev 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, Mar 2018, New Orleans, United States Communication dans un congrès hal-02299177v1
Molecular simulations of cementitious materials with ClayFF Andrey G. Kalinichev Nanocem Workshop “Atomistic Simulation in Cementitious Systems”, May 2017, Les Diablerets, Switzerland Communication dans un congrès in2p3-01577738v1
Molecular Dynamics Simulations of Clays and Related Materials with ClayFF Andrey G. Kalinichev AIPEA School for Young Scientists "Computational Modeling in Clay Mineralogy", AIPEA, Jul 2017, Granada, Spain Communication dans un congrès in2p3-01577739v1
Recent improvements in ClayFF and future challenges for classical molecular simulations of nanoconfined water in minerals Andrey G. Kalinichev Goldschmidt-2017 Conference, Geochemical Society, Aug 2017, Paris, France Communication dans un congrès in2p3-01577733v1
Hydrophobicity of smectite surfaces probed by molecular dynamics simulations Marek Szczerba,Andrey G. Kalinichev 16th International Clay Conference, AIPEA, Jul 2017, Granada, Spain Communication dans un congrès in2p3-01577740v1
Computational Molecular Modeling of Aqueous Interfaces for Environmental and Materials Science Applications Andrey G. Kalinichev 2nd International Conference “Computer Simulation in Physics and Beyond”, Oct 2017, Moscow, Russia Communication dans un congrès in2p3-01633094v1
Force field parameterization for accurate molecular modeling of clay edges in classical MD simulations Maxime Pouvreau,Andrey G. Kalinichev 16th International Clay Conference, AIPEA, Jul 2017, Granada, Spain Communication dans un congrès in2p3-01577741v1
Computational Molecular Modeling of Materials and Processes Relevant for Geological Disposal of Radioactive Waste Andrey G. Kalinichev REIMEI International Workshop: “Radionuclides Remediation and Clean-Up”, Feb 2017, Nantes, France Communication dans un congrès in2p3-01577737v1
Intercalation of CO2 and H2O in Na-hectorite under geological carbon sequestration conditions using GCMD simulations A. Ozgur Yazaydin,Narasimhan Loganathan,Geoffrey M. Bowers,Andrey G. Kalinichev,R. James Kirkpatrick Goldschmidt-2017 Conference, Geochemical Society, Aug 2017, Paris, France Communication dans un congrès in2p3-01577734v1
Influence of Ionic Size and Charge on the Interaction of Natural Organic Matter with Mineral Surfaces : Molecular Dynamics Modeling Results Narasimhan Loganathan,A. Ozgur Yazaydin,Geoffrey M. Bowers,Andrey G. Kalinichev,R. James Kirkpatrick 251st American Chemical Society National Meeting, American Chemical Socienty, Mar 2016, San Diego, CA, United States Communication dans un congrès in2p3-01577791v1
Structure and Hydrogen Bonding in Supercritical H2O-NaCl Solutions: IR and Raman Vibrational Spectroscopy vs Molecular Dynamics Simulations Andrey G. Kalinichev Journée solvatation dans les liquides, Université de Lille 1, Mar 2016, Lille, France Communication dans un congrès in2p3-01577735v1
Interaction of Ions with Hydrated Clay Surfaces: Computational Molecular Modeling for Nuclear Waste Disposal Applications Andrey G. Kalinichev,Narasimhan Loganathan,Brice F. Ngouana-Wakou,Zongyuan Chen 15th International Symposium on Water-Rock Interaction, Oct 2016, Evora, Portugal Communication dans un congrès in2p3-01577742v1
Interaction of Radionuclides with C-S-H Phases of Cement in the Presence of Organic Additives Iuliia Androniuk,Catherine Landesman,Andrey G. Kalinichev,Pierre Henocq International Workshop “Mechanisms and Modelling of Waste/Cement Interactions", May 2016, Murten, Switzerland Communication dans un congrès in2p3-01577744v1
Molecular modeling of Confined Fluids in Clays Andrey G. Kalinichev ShaleXenvironmenT H-2020 Consortium Meeting, Jun 2016, Liblice, Czech Republic Communication dans un congrès in2p3-01577745v1
Molecular Mechanisms of Cs+ Binding to the Hydrated Surfaces of Illite, Smectite, and Interstratified Illite/Smectite Clays Andrey G. Kalinichev,Narasimhan Loganathan,Brice F. Ngouana-Wakou,Zongyuan Chen Goldschmidt-2016 Conference, Geochemical Society, Jun 2016, Yokohama, Japan Communication dans un congrès in2p3-01577743v1
Understanding the Effects of Compositional and Structural Disorder on the Properties of Clay-Water Interfaces by Molecular Computer Simulations Andrey G. Kalinichev 3rd Asian Clay Conference, Nov 2016, Guangzhou, China Communication dans un congrès in2p3-01577736v1
Computational molecular modeling of Cs+ adsorption and mobility on hydrated surfaces of illite, smectite, and interstratified illite/smectite using new clay models Andrey G. Kalinichev,Narasimhan Loganathan,Brice F. Ngouana-Wakou,Zongyuan Chen 23rd REIMEI Workshop (International Workshop on Specific Behavior of Anthropogenic Radionuclides at Solid Solution Interface: Implication for Migration and Remediation), Jan 2015, Nantes, France Communication dans un congrès in2p3-01577723v1
Methods of molecular computer simulation in the studies of clays and other layered materials (invited plenary lecture) Andrey G. Kalinichev Argilla Studium 2015 - 4th Russian School on Clay Minerals, Nov 2015, Moscow, Russia Communication dans un congrès in2p3-01577725v1
Computational molecular modeling of supercritical water as a medium for chemical reactions” (invited plenary lecture) Andrey G. Kalinichev 8th International Conference “Supercritical Fluids: Fundamentals, Technologies, Innovations", Sep 2015, Zelenogradsk, Kaliningrad Region, Russia Communication dans un congrès in2p3-01577724v1
Molecular dynamics simulations of metal adsorption on hydrated surfaces of illite, smectite, and interstratified illite/smectite clays (invited oral presentation) Andrey G. Kalinichev,N. Loganathan,Brice F. Ngouana-Wakou,Zongyuan Chen III Russian Meeting on Clays and Clay Minerals, Dec 2015, Moscow, Russia Communication dans un congrès in2p3-01577726v1
Molecular dynamics simulations of the structure and dynamics of H2O and metal ions on hydrated hectorite surfaces Narasimhan Loganathan,A. Ozgur Yazaydin,Geoffrey M. Bowers,R. James Kirkpatrick,Andrey G. Kalinichev EuroClay-2015 International Conference, Clay Minerals Society, Jul 2015, Edinburgh, United Kingdom Communication dans un congrès in2p3-01577721v1
Cs+-Na+ exchange on interstratified illite/smectite minerals: Experimental study and molecular dynamics simulations Zongyuan Chen,Gilles F Montavon,Andrey G. Kalinichev 23rd REIMEI Workshop (International Workshop on Specific Behavior of Anthropogenic Radionuclides at Solid Solution Interface: Implication for Migration and Remediation), Jan 2015, Nantes, France Communication dans un congrès in2p3-01577784v1
MD simulations of Cs+ adsorption on hydrated surfaces of illite, smectite, and interstratified illite/smectite clays Andrey G. Kalinichev,N. Loganathan,Brice F. Ngouana-Wakou,Zongyuan Chen,Gilles F Montavon EuroClay-2015 International Conference, Clay Minerals Society, Jul 2015, Edinburgh, United Kingdom Communication dans un congrès in2p3-01577718v1
Improving the classical description of the structure, dynamics and reactivity of clay surfaces by molecular modeling Maxime Pouvreau,Andrey G. Kalinichev Euroclay 2015, Jul 2015, Edimbourg, United Kingdom Communication dans un congrès hal-01448300v1
Computational molecular modeling of the adsorption and transport in clay nanopores in the context of nuclear waste disposal applications Andrey G. Kalinichev,Daniel Coelho 247th American Chemical Society National Meeting, Mar 2014, Dallas, TX, United States Communication dans un congrès hal-01206909v1
Uranyl adsorption at muscovite surface through molecular dynamics simulation: Interfacial structure and adsorption free energy profiles N. Loganathan,Andrey G. Kalinichev 51st Annual Meeting of The Clay Minerals Society, Clay Minerals Society, May 2014, College Station, TX, United States Communication dans un congrès in2p3-01577710v1
Comparison of different force fields by coupling molecular simulations of organo-clays with X-ray diffraction data Marek Szczerba,Andrey G. Kalinichev 7th Mid-European Clay Conference, Sep 2014, Dresden, Germany Communication dans un congrès in2p3-01577711v1
Molecular modeling of the effect of 40Ar recoil in illite particles on the K-Ar isotope dating of their host rocks Marek Szczerba,A. Derkowski,Andrey G. Kalinichev,J. Środoń 51st Annual Meeting of The Clay Minerals Society, Clay Minerals Society, May 2014, College Station, TX, United States Communication dans un congrès in2p3-01577708v1
Adsorption free energy profiles of metal ions at hydrated clay surfaces using molecular dynamics simulations (invited) N. Loganathan,Andrey G. Kalinichev 248th American Chemical Society National Meeting, American Chemical Socienty, Aug 2014, San Francisco, CA, United States Communication dans un congrès in2p3-01577777v1
Interfacial water structure and energetics of Cs+ ion adsorption on muscovite using molecular dynamics simulations N. Loganathan,Andrey G. Kalinichev 247th American Chemical Society National Meeting, American Chemical Socienty, Mar 2014, Dallas, United States Communication dans un congrès in2p3-01577707v1
Adsorption of monovalent and divalent cations at the clay–water interface investigated by molecular computer simulations N. Loganathan,Brice F. Ngouana-Wakou,Andrey G. Kalinichev 51st Annual Meeting of The Clay Minerals Society, Clay Minerals Society, May 2014, College Station, TX, United States Communication dans un congrès in2p3-01577709v1
Cation exchange on interstratified illite/smectite minerals: Experimental study and molecular dynamics simulations Zongyuan Chen,Narasimhan Loganathan,Gilles F Montavon,Andrey G. Kalinichev 248th American Chemical Society National Meeting, American Chemical Socienty, Aug 2014, San Francisco, CA, United States Communication dans un congrès hal-01204893v1
Asymmetric hydrogen bonding and orientational ordering of water at hydrophobic and hydrophilic surfaces Jianwei Wang,Andrey G. Kalinichev,R. James Kirkpatrick 247th American Chemical Society National Meeting, American Chemical Socienty, Mar 2014, Dallas, TX, United States Communication dans un congrès hal-01206910v1
Molecular dynamics of water and ions in the nanopores of cementitious materials” (invited keynote lecture) Andrey G. Kalinichev 34th Annual Cement and Concrete Science Conference and Workshop on Waste Cementation, Sep 2014, Sheffiled, United Kingdom Communication dans un congrès in2p3-01577712v1
Hydration, structure and mobility of Cs+ and Sr2+ in montmorillonite and muscovite clay minerals Brice F. Ngouana Wakou,Narasimhan Loganathan,Andrey G. Kalinichev Goldschmidt-2013 Conference, Aug 2013, Florence, Italy. pp.1843, ⟨10.1180/minmag.2013.077.5.14⟩ Communication dans un congrès in2p3-01577704v1
Effects of the local disorder in clay site substitutions on the structure and dynamics of interlayer and interfacial aqueous species: MD simulations for new models of muscovite and montmorillonite Andrey G. Kalinichev,N. Loganathan,Brice F. Ngouana-Wakou 245th American Chemical Society National Meeting, American Chemical Socienty, Oct 2013, New Orleans, United States Communication dans un congrès in2p3-01577706v1
Adsorption and mobility of cesium and strontium on montmorillonite clay surface Brice F. Ngouana-Wakou,Andrey G. Kalinichev 50th Annual Meeting of The Clay Minerals Society, Clay Minerals Society, Oct 2013, Urbana, United States Communication dans un congrès in2p3-01577697v1
Cation adsorption, hydrogen bonding structure and dynamics at the clay-water interface: MD simulations with new models of muscovite and montmorillonite Narasimhan Loganathan,Brice F. Ngouana-Wakou,Andrey G. Kalinichev Goldschmidt-2013 Conference, Geochemical Society, Aug 2013, Florence, Italy. pp.1535, ⟨10.1180/minmag.2013.077.5.12⟩ Communication dans un congrès in2p3-01577703v1
Effect of ordered and disordered isomorphic substitution on the interfacial water structure at illite surfaces: Investigation by molecular simulation N. Loganathan,Andrey G. Kalinichev 50th Annual Meeting of The Clay Minerals Society, Clay Minerals Society, Oct 2013, Urbana, United States Communication dans un congrès in2p3-01577693v1
Structure, energetics, and dynamics of smectite clay hydration: Molecular dynamics investigations of hectorite” (oral) Christin P. Morrow,A. Ozgur Yazaydin,Marimuthu Krishnan,Geoffrey M. Bowers,Andrey G. Kalinichevet al. 245th American Chemical Society National Meeting, American Chemical Socienty, Apr 2013, New Orleans, United States Communication dans un congrès in2p3-01577700v1
Tackling the nanoscale structural and compositional diversity of clay-water interfaces in molecular simulations: Recent progress, challenges, and opportunities” (invited George W. Brindley Award Lecture) Andrey G. Kalinichev 50th Annual Meeting of The Clay Minerals Society, Clay Minerals Society, Oct 2013, Urbana, United States Communication dans un congrès in2p3-01577692v1
Molecular dynamics simulation of Cs+ ion adsorption at hydrated muscovite surface – interfacial structure and adsorption energy profiles N. Loganathan,Andrey G. Kalinichev 50th Annual Meeting of The Clay Minerals Society, Clay Minerals Society, Oct 2013, Urbana, United States Communication dans un congrès in2p3-01577695v1
Addressing the nanoscale complexity of mineral-water interfaces in MD simulations: Effects of the substrate compositional disorder on the properties of surface species Andrey G. Kalinichev,N. Loganathan,Brice F. Ngouana-Wakou Goldschmidt-2013 Conference, Geochemical Society, Aug 2013, Florence, Italy. pp.1420, ⟨10.1180/minmag.2013.077.5.11⟩ Communication dans un congrès in2p3-01577705v1
Molecular Modeling of the Swelling Properties and Interlayer Structure of Cs, and K-Montmorillonites: Effects of Charge Distribution in the Clay Layers Brice F. Ngouana Wakou,Andrey G. Kalinichev XIIIe journées nationale de radiochimie et de chimie nucléaire, Oct 2012, Nantes, France Communication dans un congrès in2p3-00769157v1
Computational molecular modeling for nuclear waste management and other radiochemical applications (invited talk) Andrey G. Kalinichev,L. Narasimhan,Brice F. Ngouana Wakou Journée GRIM3 2012, Groupe de Recherche Interdisciplinaire sur les Matériaux, les Molécules et la Matière, Mar 2012, Nantes, France Communication dans un congrès in2p3-00769210v1
Molecular structure and dynamics of nano-confined aqueous solutions: Computer simulations of clay, cement, and polymer membranes Andrey G. Kalinichev NATO Advanced Research Workshop on the Physical Chemistry of Capillary and Bound/Confined Liquids, May 2012, Ein Bokek, Israel Communication dans un congrès in2p3-00769209v1
Slow diffusional dynamics of water in cement nanopores: Multiscale challenges for atomistic modeling (topic leader) Andrey G. Kalinichev,R. James Kirkpatrick International US-Poland Workshop "Multiscale Computational Modeling of Cementitious Materials", Oct 2012, Kraków, Poland Communication dans un congrès in2p3-00769185v1
Mineral-fluid interactions on the molecular scale: Computational atomistic modeling of clay-related materials for geochemical and environmental applications Andrey G. Kalinichev Invited seminar at the Institute of Geological Sciences, Polish Academy of Sciences, Oct 2012, Kraków, Poland Communication dans un congrès in2p3-00769160v1
Computational molecular modeling of mineral-water interfaces for geochemical and environmental applications (invited lecture) Andrey G. Kalinichev VIII International School of Earth's Sciences I.S.E.S., Sep 2012, Odessa, Ukraine Communication dans un congrès in2p3-00769187v1
Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations (keynote talk) Andrey G. Kalinichev 32nd International Conference on Solution Chemistry, Aug 2011, La Grande Motte, France Communication dans un congrès in2p3-00770633v1
Structure and H-bonding of aqueous carbonate species from ab initio MD simulation (invited talk) P. Padma Kumar,Andrey G. Kalinichev,R. James Kirkpatrick CECAM Workshop "Microscopic-Scale View of CO2 Sequestration", Centre Européen de Calcul Atomique et Moléculaire, Jun 2011, Lausanne, Switzerland Communication dans un congrès in2p3-00770622v1
Fluid-fluid phase separation under metamorphic conditions: MD simulations of a generalized composition H2O-CO2-NaCl (invited talk) Andrey G. Kalinichev Symposium 19e: Simulation of Geofluids from Melts to Aqueous Solutions, 2011 Goldschmidt Conference, Aug 2011, Prague, Czech Republic Communication dans un congrès in2p3-00769216v1
Hydrogen bonding and molecular ordering of water at mineral-solution interfaces (keynote talk) Andrey G. Kalinichev,Jianwei Wang,R. James Kirkpatrick 08k: Water structure and hydrogen bonding on mineral and nanoparticle surfaces 2011 Goldschmidt Conference, Aug 2011, Prague, Czech Republic Communication dans un congrès in2p3-00769215v1
Molecular dynamics simulations on the structure and dynamics of H2O, K+, NH4+ on hydrated muscovite surface L. Narasimhan,Brice F. Ngouana Wakou,Andrey G. Kalinichev Clay Minerals Society - 48th Annual Meeting, Sep 2011, Lake Tahoe, United States Communication dans un congrès in2p3-00769211v1
Computational molecular modeling of the multi-scale dynamics of water and ions at cement interfaces. Andrey G. Kalinichev NUWCEM 2011 - 1st International Symposium on Cement-based Materials for Nuclear Wastes, Oct 2011, Avignon, France Communication dans un congrès in2p3-00677828v1
Effects of organics on the adsorption and mobility of metal cations in clay systems: Computational molecular modeling approach. Andrey G. Kalinichev,B. F. Ngouana Wakou,N. Loganathan Clays under Nano- to Microscopic resolution, 2011, Karlsruhe, Germany Communication dans un congrès in2p3-00677825v1
Complexation with metal ions and colloidal aggregation of natural organic matter in aqueous solutions: A computational molecular modeling perspective (invited talk) Andrey G. Kalinichev ANDRA Workshop on Organic Matter in Clay Rock, Sep 2010, Nantes, France Communication dans un congrès in2p3-00769218v1

Poster de conférence (31)

Investigating the Effects of Organic Molecules on the Adsorption of Uranyl on Clay Minerals with Molecular Dynamics Jakub Ličko,Andrey G. Kalinichev International Conference on Clays in Natural and Engineered Barriers for Radioactive Waste Confinement (9th Clay Conference), Nov 2024, Hannover, Germany Poster de conférence hal-05442142v1
STRUCTURE AND PROPERTIES OF CALCIUM ALUMINATES AS ADSORBENTS FOR ANIONIC RADIONUCLIDES Evgeny V. Tararushkin,Artem A Glushak,Grigory S Smirnov,Andrey G. Kalinichev 78th RILEM Annual Week and RILEM Conference on Sustainable Materials and Structures: Meeting the major challenges of the 21st century – SMS 2024, Aug 2024, Toulouse, France Poster de conférence hal-05442075v1
Atomistic computer simulation of the structure and properties of iodine and chlorine containing hydrocalumite (AFm phase) as adsorbent for radionuclides 36Cl, 129I, 137Cs Artem A Glushak,Grigory S Smirnov,Evgeny V Tararushkin,Andrey G. Kalinichev InterPore-2023 - 15th International Conference on Porous Media and Annual Meeting of the International Society for Porous Media, May 2023, Edinbourgh, United Kingdom Poster de conférence hal-05432413v1
MOLECULAR DYNAMICS COMPUTER SIMULATIONS OF THE EFFECTS OF ORGANIC MOLECULES ON THE CLAY-RADIONUCLIDE INTERACTIONS IN THE CONTEXT OF GEOLOGICAL DISPOSAL OF RADIOACTIVE WASTE Jakub Ličko,Andrey G. Kalinichev Migration 2023 - 18th International Conference on the Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2023, Nantes, France Poster de conférence hal-05441892v1
ADSORPTION OF H2/H2O BINARY MIXTURE IN NA- AND CA-MONTMORILLONITE IN THE CONTEXT OF GEOLOGICAL DISPOSAL OF RADIOACTIVE WASTE: GRAND CANONICAL MONTE CARLO SIMULATIONS Pinar Citli,Andrey G. Kalinichev Congrès de la Société Chimique de France 2023, Jun 2023, Nantes, France Poster de conférence hal-05433614v1
Structural and transport properties of hydrocarbons in clay nanopores Vasily V. Pisarev,Andrey G. Kalinichev,M.A. Logunov InterPore-2023 - 15th International Conference on Porous Media and Annual Meeting of the International Society for Porous Media, May 2023, Edinbourgh (Scotland), United Kingdom Poster de conférence hal-05432416v1
CARBONATION REACTION MECHANISMS OF HYDRATED CEMENT IN A CO2-RICH ENVIRONMENT Sylvia M. Mutisya,Andrey G. Kalinichev Congrès de la Société Chimique de France 2023, Jun 2023, Nantes, France Poster de conférence hal-05433613v1
MOLECULAR LEVEL INSIGHTS ON THE PHYSISORPTION MECHANISMS OF HYDROGEN GAS ON MONTMORILLONITE CLAY SURFACES Andrey G. Kalinichev,Sylvia M. Mutisya Migration 2023 - 18th International Conference on the Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2023, Nantes (France), France Poster de conférence hal-05441880v1
SITE-SPECIFIC STRUCTURE AND ENERGETICS OF URANYL ADSORPTION AT HYDRATED MUSCOVITE (001) SURFACE PROBED BY CLASSICAL MOLECULAR DYNAMICS SIMULATIONS Narasimhan Loganathan,Andrey G. Kalinichev Migration 2023 - 18th International Conference on the Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2023, Nantes (France), France Poster de conférence hal-05441906v1
MOLECULAR UNDERSTANDING OF HYDROGEN ADSORPTION AND TRANSPORT IN HYDRATED NA- AND CA-MONTMORILLONITES IN THE CONTEXT OF GEOLOGICAL DISPOSAL OF RADIOACTIVE WASTE Pinar Citli,Andrey G. Kalinichev Migration 2023 - 18th International Conference on the Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, Sep 2023, Nantes (France), France Poster de conférence hal-05441863v1
Interaction of CsCl and CsI aqueous solutions with ettringite probed by atomistic computer simulation E.V Tararushkin,Andrey G. Kalinichev 8th International Conference on Clays in Natural and Engineered Barriers for Radioactive Waste Confinement, Jun 2022, Nancy, France Poster de conférence hal-05432397v1
Molecular dynamics simulations of hydrogen gas adsorption and transport in hydrated montmorillonite Sylvia M. Mutisya,Pinar Citli,Andrey G. Kalinichev XVII INTERNATIONAL CLAY CONFERENCE ICC 2022, Jul 2022, Istanbul, Turkey Poster de conférence hal-05432399v1
Atomistic computer simulation of hydrogen gas adsorption and transport in clay environments in the context of geological disposal of radioactive waste Pinar Citli,S. Mutisya,Andrey G. Kalinichev 8th International Conference on Clays in Natural and Engineered Barriers for Radioactive Waste Confinement, Jun 2022, Nancy, France Poster de conférence hal-05432390v1
Atomistic computational modeling of fluid transport in cement nanopores in the context of geological CO2 sequestration S.M. Mutisya,Andrey G. Kalinichev INTERPORE 2019, 11th Annual Conference, May 2019, Valence, Spain Poster de conférence hal-02299380v1
Surface complexation of metal cations at the (010), and (110) edges of montmorillonite: MD computer simulation with updated ClayFF potential B.F. Ngouana-Wakou,Andrey G. Kalinichev EuroClay -2019 Conference, Jul 2019, Paris, France Poster de conférence hal-02299389v1
Interactions of cations with hydrated clay particles edges B.F. Ngouana-Wakou,I. Androniuk,Andrey G. Kalinichev Rencontre Scientifique of IFP Energies Nouvelles, Solid Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications [SLIMAIA], Mar 2018, Rueil-Malmaison, France Poster de conférence hal-02299182v1
ADSORPTION OF URANYL ON PURE CALCIUM SILICATE HYDRATE IN THE PRESENCE OF ORGANIC ADDITIVES Iuliia Androniuk,Catherine Landesman,Andrey G. Kalinichev,Pierre Henocq MIGRATION 2017 : 16th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2017, Barcelona, Spain Poster de conférence in2p3-01633090v1
Montmorillonite particles size distribution and edge surfaces orientation using AFM imaging Sergey V. Kraevskiy,Marylène Vayer,Christophe Tournassat,Andrey G. Kalinichev 7th International Conference "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Sep 2017, Davos, Switzerland. 2017 Poster de conférence in2p3-01633093v1
Interaction of uranyl ions with pure calcium silicate hydrate phases in the presence of organic additives Iuliia Androniuk,Catherine Landesman,Andrey G. Kalinichev,Pierre Henocq 7th International Conference "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Sep 2017, Davos, Switzerland Poster de conférence in2p3-01633091v1
Structure and dynamics of hydrated clay particle edges: improving classical MD models using DFT calculations Maxime Pouvreau,Andrey G. Kalinichev Liquid/Solid interfaces: Structure and dynamics from spectroscopy and simulations, Jan 2016, Lausanne, Switzerland Poster de conférence hal-01448290v1
Cs+ adsorption on hydrated surfaces of illite, smectite, and interstratified illite/smectite clays: Molecular dynamics simulations Andrey G. Kalinichev,N. Loganathan,Brice F. Ngouana-Wakou,Zongyuan Chen,Gilles F Montavon 6th International Conference "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement, Mar 2015, Brussels, Belgium Poster de conférence in2p3-01577722v1
Performance of organic/inorganic force field combinations for molecular simulations of smectites intercalated with ethylene glycol evaluated by comparison with X-ray diffraction data Marek Szczerba,Andrey G. Kalinichev EuroClay-2015 International Conference, Jul 2015, Edinburgh, United Kingdom Poster de conférence in2p3-01577717v1
Effects of organic additives on the sorption and mobility of radionuclides in cementititous materials: Experimental determination and computational molecular modeling Iuliia Androniuk,Catherine Landesman,Andrey G. Kalinichev,Pierre Henocq MIGRATION 2015 : 15th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Sep 2015, Santa Fe, NM, United States Poster de conférence in2p3-01577716v1
Effects of local disorder in clay charge distribution on the adsorption and mobility of interlayer and interfacial aqueous species: MD simulations for new models of muscovite and montmorillonite with the CLAYFF force field Andrey G. Kalinichev,N. Loganathan,Brice F. Ngouana-Wakou 2nd International Workshop “Adsorption in Compliant Solids: Theory, Simulation, and Experiments, May 2013, Paris, France Poster de conférence in2p3-01577702v1
Molecular dynamics computer simulations of the structural and swelling properties of anionic clays intercalated with organic acids: Effects of hydrogen bonding Andrey G. Kalinichev,Padma Kumar,R. James Kirkpatrick 245th American Chemical Society National Meeting, Apr 2013, New Orleans, United States Poster de conférence in2p3-01577701v1
Molecular modeling of the swelling properties and interlayer structure of Cs, Na, K-Montmorillonite: Effects of charge distribution in the clay layers Brice F. Ngouana Wakou,Andrey G. Kalinichev 5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Oct 2012, Montpellier, France Poster de conférence in2p3-00769152v1
Effects of surface cations on the structure and dynamics of the hydrogen-bonding network at the illite-water interface: A molecular dynamics simulation study L. Narasimhan,Andrey G. Kalinichev 5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Oct 2012, Montpellier, France Poster de conférence in2p3-00769153v1
Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies Marek Szczerba,Zenon Klapyta,Andrey G. Kalinichev 5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Dec 2012, Montpellier, France Poster de conférence in2p3-00769154v1
Molecular Dynamics Simuation of Cs+ on the Hydrated Muscovite Surface: Local Structural Environment and Dynamics L. Narasimhan,Andrey G. Kalinichev XIIIe journées nationale de radiochimie et de chimie nucléaire, Oct 2012, Nantes, France Poster de conférence in2p3-00769158v1
Structure and Energetics of Smectite Interlayer Hydration: Molecular Dynamics Investigations of Na- and Ca Hectorite Christin P. Morrow,A. Ozgur Yazaydin,Geoffrey M. Bowers,Andrey G. Kalinichev,R. James Kirkpatrick Symposium 8g: Structure and dynamics of ions and water at mineral-water interfaces: insights from experimental and computational studies, 2012 Goldschmidt Conference, Jun 2012, Montreal, Canada Poster de conférence in2p3-00769208v1
Structure and dynamics of CO2, H2CO3, HCO3-, CO32- in aqueous solutions: Ab initio molecular dynamics simulations P. Padma Kumar,Andrey G. Kalinichev,R. James Kirkpatrick 32nd International Conference on Solution Chemistry, Aug 2011, La Grande Motte, France Poster de conférence in2p3-00770626v1

Chapitre d'ouvrage (2)

Chapter 2. Atomistic modeling of clays and related nanoporous materials with ClayFF force field Andrey G. Kalinichev C. Ignacio Sainz-Díaz. Atomistic modeling of clays and related nanoporous materials with ClayFF force field, pp.17-52, 2021, Computational Modeling in Clay Mineralogy (AIPEA Educational Series, v.3), 978-88-7522-048-8. ⟨10.14644/AES.003⟩ Chapitre d'ouvrage in2p3-03521837v1
Chapter 9. Molecular Structure and Dynamics of Nano-Confined Water: Computer Simulations of Aqueous Species in Clay, Cement, and Polymer Membranes Andrey G. Kalinichev Lionel Mercury; Niels Tas; Michael Zilberbrand. NATO Science for Peace and Security Series C: Environmental Security. Transport and Reactivity of Solutions in Confined Hydrosystems., pp.99-111, 2014, Transport and Reactivity of Solutions in Confined Hydrosystems., 978-94-007-7533-6. ⟨10.1007/978-94-007-7534-3_9⟩ Chapitre d'ouvrage in2p3-01577629v1

Pré-publication, Document de travail (1)

Effects of small organic molecules on the retention of uranyl(VI) on clay surfaces: a molecular dynamics study Jakub Ličko,Andrey G. Kalinichev 2026 Pré-publication, Document de travail (working paper) hal-05462494v1