Andrey Kalinichev

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	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
	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
	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
	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 Takahashi Nature Reviews Earth & Environment, 2022, 3, pp.461-476. ⟨10.1038/s43017-022-00301-z⟩ Article dans une revue insu-03714436v1
	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
	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 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
	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
	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
	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 J.Phys.Chem.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 J.Phys.Chem.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
	Identification of montmorillonite particle edge orientations by atomic-force microscopy Sergey Kraevsky , Christophe Tournassat , Marylène Vayer , Fabienne Warmont , Sylvain Grangeon Applied Clay Science, 2020, 186, 105442 (8 p.). ⟨10.1016/j.clay.2020.105442⟩ Article dans une revue insu-02476314v1
	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 Trujillano Journal of Porous Materials, 2020, 27, pp.735-743. ⟨10.1007/s10934-019-00853-4⟩ Article dans une revue hal-03521798v1
	Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations Marek Szczerba , Andrey G. Kalinichev , Mariola Kowalik Appl.Clay Sc., 2020, 188, pp.105497. ⟨10.1016/j.clay.2020.105497⟩ Article dans une revue hal-02542868v1
	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. Kalinichev J.Phys.Chem.C, 2020, 124 (4), pp.2490-2500. ⟨10.1021/acs.jpcc.9b10051⟩ Article dans une revue hal-02483968v1
	Thermodynamic data of adsorption reveal the entry of CH$_4$ and CO$_2$ in a smectite clay interlayer Denys I. Grekov , Tomo Suzuki-Muresan , Andrey G. Kalinichev , Pascaline Pré , Bernd Grambow Phys.Chem.Chem.Phys., 2020, 22 (29), pp.16727-16733. ⟨10.1039/D0CP02135K⟩ Article dans une revue hal-02911973v1
	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 Kirkpatrick Phys.Chem.Chem.Phys., 2019, 21 (13), pp.6917-6924. ⟨10.1039/C9CP00851A⟩ Article dans une revue hal-02303088v1
	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
	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
	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 Loring Journal of Physical Chemistry C, 2018, 122 (8), pp.4391 - 4402. ⟨10.1021/acs.jpcc.7b12270⟩ Article dans une revue in2p3-01891525v1
	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
	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
	cemff : A force field database for cementitious materials including validations, applications and opportunities Ratan Mishra , Aslam Kunhi Mohamed , David Geissbühler , Hegoi Manzano , Tariq Jamil 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
	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
	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 "Supercritical fluids. Theory and applications" 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
	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
	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
	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
	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. Chryssikos Clays and Clay Minerals, 2016, 64 (4), pp.452-471. ⟨10.1346/ccmn.2016.0640409⟩ Article dans une revue in2p3-01577621v1
	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
	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. Oezguer Yazaydin , Marimuthu Krishnan The American Mineralogist, 2015, 100 (7), pp.1341-1354. ⟨10.2138/am-2015-5141⟩ Article dans une revue hal-01201699v1
	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
	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
	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. Kalinichev 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 fur 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

	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
	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
	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
	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
	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
	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
	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 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
	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
	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
	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
	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
	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
	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
	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
	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
	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. Kirkpatrick EuroClay -2019 Conference, Jul 2019, Paris, France Communication dans un congrès hal-02299385v1
	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. Bowers 10th Scientific and Engineering Conference "Supercritical Fluids: Fundamentals, Technologies, Innovations", Oct 2019, Rostov-on-Don, Russia Communication dans un congrès hal-02299396v1
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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. Kalinichev 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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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
	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

	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
	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
	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
	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
	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
	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
	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
	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 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
	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 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
	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

	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

Andrey Kalinichev

Présentation

Publications

Atomistic Computer Simulations of Uranyl Adsorption on Hydrated Illite and Smectite Surfaces

Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study

Structure and Properties of Water in a New Model of the 10-Å Phase: Classical and Ab Initio Atomistic Computational Modeling

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

Structure of Hydrocarbon Fluid and Couette Flows in Slit Pores with Pyrophyllite Walls

Molecular-level understanding of metal ion retention in clay-rich materials

Atomistic Modeling of the Structural and Dynamic Properties of Aqueous NaCl and Na2SO4 Solutions in the Interlayer Space of Ettringite

Deciphering the non-linear impact of Al on chemical durability of silicate glass

Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field

Couette flow of pentane in clay nanopores: Molecular dynamics simulation

Atomistic Computer Modeling of Hydrocalumite As an Adsorbent for Radioactive Anions from Aqueous Solutions

Direct Experimental Evidence of the Effects of Clay Particles’ Basal-to-Lateral Surface Ratio on Methane and Carbon Dioxide Adsorption

Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces

Diffusion Behavior of Methane in 3D Kerogen Models

Carbonation Reaction Mechanisms of Portlandite Predicted from Enhanced Ab Initio Molecular Dynamics Simulations

Identification of montmorillonite particle edge orientations by atomic-force microscopy

Molecular dynamics simulation of the interaction of uranium (VI) with the C–S–H phase of cement in the presence of gluconate

Layered double hydroxide - borate composites supported on magnetic nanoparticles: preparation, characterization and molecular dynamics simulations

Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations

Role of Cations in the Methane/Carbon Dioxide Partitioning in Nano- and Mesopores of Illite Using Constant Reservoir Composition Molecular Dynamics Simulation

Thermodynamic data of adsorption reveal the entry of CH$_4$ and CO$_2$ in a smectite clay interlayer

Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling

Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms

Competitive Adsorption of H${_2}$O and CO${_2}$ in 2-Dimensional Nano-Confinement: GCMD Simulations of Cs- and Ca-Hectorite

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

Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite

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

cemff : A force field database for cementitious materials including validations, applications and opportunities

Universality of hydrogen bond distributions in liquid and supercritical water

Interaction of Ions with Hydrated Clay Surfaces: Computational Molecular Modeling for Nuclear Waste Disposal Applications

Adsorption of gluconate and uranyl on C-S-H phases: Combination of wet chemistry experiments and molecular dynamics simulations for the binary systems

Introduction to the special issue of the Journal of Molecular Liquids "Supercritical fluids. Theory and applications" dedicated to Prof. Yu. E. Gorbaty

Quantifying the Mechanisms of Site-Specific Ion Exchange at an Inhomogeneously Charged Surface: Case of Cs+/K+ on Hydrated Muscovite Mica

Cation and water structure, dynamics and energetics in smectite clays: A molecular dynamics study of Ca-hectorite

Structure, Energetics, and Dynamics of Cs+ and H2O in Hectorite: Molecular Dynamics Simulations with an Unconstrained Substrate Surface

Structure and Dynamics of Water-Smectite Interfaces: Hydrogen Bonding and the Origin of the Sharp O-Dw/O-Hw Infrared Band From Molecular Simulations

Introduction to a Special Issue on Molecular Computer Simulations of Clays and Clay-Water Interfaces: Recent Progress, Challenges, and Opportunities

Intercalation of Ethylene Glycol in Smectites: Several Molecular Simulation Models Verified by X-Ray Diffraction Data

Molecular modeling of the effects of 40Ar recoil in illite particles on their K–Ar isotope dating

NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review

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

Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies

Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite

On the hydrogen bonding structure at the aqueous interface of ammonium-substituted mica: A molecular dynamics simulation

Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations

Effects of Ca2+ on supramolecular aggregation of natural organic matter in aqueous solutions: A comparison of molecular modeling approaches

Metal cation complexation with natural organic matter in aqueous solutions: Molecular dynamics simulations and potentials of mean force

Atomistic computational modeling of hydrocalumite as adsorbent for radioactive anions from aqueous solutions

Atomistic computer simulation of the structure and properties of iodide-containing hydrocalumite (AFm phase)

Equation of state and elasticity of brucite at high temperatures and pressures from classical atomistic simulations

Structural and vibrational properties of ettringite from classical atomistic simulations

On the Relative Hydrophilicity and Hydrophobicity of Clayey Materials' Surfaces

Equation of state and the topology of hydrogen bonding networks in water at high temperatures and pressures

Recent advances and perspectives of the atomistic computational modeling of mineral-solution interfaces with the ClayFF force field

Transport properties of confined hydrocarbons in slit pores

Atomistic modeling of the structure and dynamcis of aqueous NaCl and Na2SO4 solutions at the interface with ettringite crystals

Structure and properties of calcium aluminates and their aqueous interfaces revisited with a new series of ClayFF-based atomistic simulations

Equations of state and elasticity of brucite and portlandite at high temperatures and pressures from classical atomistic simulations

Atomistic computer simulations of the cement degradation mechanisms in the context of geological carbon sequestration

Interaction of aqueous salt solutions with the surface of ettringite: Atomistic simulation using the modified ClayFF force field

Universality of hydrogen bond distributions in liquid and supercritical water

Molecular dynamics simulation of the effects of small organic molecules on the adsorption and transport of radionuclides in clay materials

A direct experimental evidence of the influence of clay textural properties on CH4 and CO2 adsorption

Atomistic simulations of brucite compressibility over wide ranges of pressure and temperature

Atomistic simulations of CO2-H2O fluid transport and reactivity within cement nanopores

Atomistic simulation of the adsorption and transport of naturally occurring radioactive materials in clay nanopores in the context of shale gas exploration

Atomistic modeling of fluid transport in cement in CO2 storage environments

Classical atomistic modeling of mineral/fluid interfaces: Challenges and limits of multiscale approaches, using ClayFF as an example

Identification of montmorillonite particle edge orientations by atomic‐force microscopy

Methane / carbon dioxide partitioning in clay nano- and meso­‐pores: Molecular dynamics modeling with constant reservoir composition

SUPERCRITICAL CARBON DIOXIDE IN THE NANOPORES OF MINERALS AND CEMENTITIOUS MATERIALS UNDER CONDITIONS OF GEOLOGICAL CARBON SEQUESTRATION

Recent advances in atomistic simulations of clays, clay-related materials, and their interfaces with natural fluids

Ionic adsorption on the (010) and (110) edge surfaces of kaolinite: Molecular dynamics simulation with updated ClayFF potential

Atomistic computational modeling of confined aqueous fluids in natural and synthetic nanostructured materials relevant to energy, environmental, and geochemical applications

Molecular dynamics simulations of heavy metals adsorption on clay minerals

Molecular dynamics modelling of the interaction of uranium (VI) with C-S-H phases in the presence of organic additives

Grand canonical molecular dynamics simulation of supercritical carbon dioxide and methane intercalation in smectite interlayers

Methane / carbon dioxide partitioning in clay nano- and meso‐pores: Molecular dynamics modeling with constant reservoir composition