Andrey Kalinichev

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Publications

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

Xiandong Liu , Christophe Tournassat , Sylvain Grangeon , Andrey Kalinichev , Yoshio Takahashi et al.

Nature Reviews Earth & Environment, 2022, 3, pp.461-476. ⟨10.1038/s43017-022-00301-z⟩

Article dans une revue insu-03714436v1
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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
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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

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
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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

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

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
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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
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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
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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 et al.

Journal of Porous Materials, 2020, 27, pp.735-743. ⟨10.1007/s10934-019-00853-4⟩

Article dans une revue hal-03521798v1
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Identification of montmorillonite particle edge orientations by atomic-force microscopy

Sergey Kraevsky , Christophe Tournassat , Marylène Vayer , Fabienne Warmont , Sylvain Grangeon et 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 CH$_4$ and CO$_2$ 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
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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 et al.

J.Phys.Chem.C, 2020, 124 (4), pp.2490-2500. ⟨10.1021/acs.jpcc.9b10051⟩

Article dans une revue hal-02483968v1
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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
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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 Kirkpatrick et al.

Phys.Chem.Chem.Phys., 2019, 21 (13), pp.6917-6924. ⟨10.1039/C9CP00851A⟩

Article dans une revue hal-02303088v1
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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
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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 et al.

Journal of Physical Chemistry C, 2018, 122 (8), pp.4391 - 4402. ⟨10.1021/acs.jpcc.7b12270⟩

Article dans une revue in2p3-01891525v1
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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
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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
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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
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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
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cemff : A force field database for cementitious materials including validations, applications and opportunities

Ratan Mishra , Aslam Kunhi Mohamed , David Geissbühler , Hegoi Manzano , Tariq Jamil et al.

Cement and Concrete Research, 2017, 102, pp.68 - 89. ⟨10.1016/j.cemconres.2017.09.003⟩

Article dans une revue in2p3-01633100v1
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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
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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
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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
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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
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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
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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
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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
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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 et al.

Clays and Clay Minerals, 2016, 64 (4), pp.452-471. ⟨10.1346/ccmn.2016.0640409⟩

Article dans une revue in2p3-01577621v1
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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 et al.

The American Mineralogist, 2015, 100 (7), pp.1341-1354. ⟨10.2138/am-2015-5141⟩

Article dans une revue hal-01201699v1
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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
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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
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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 et al.

Journal of Physical Chemistry C, 2013, 117, pp.5172-5187. ⟨10.1021/jp312286g⟩

Article dans une revue in2p3-00870391v1
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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
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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
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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
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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 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

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

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

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

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

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

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

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

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

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. Gin et al.

31st International Materials Research Congress, SOCIEDAD MEXICANA DE MATERIALES, Aug 2023, Cancun, Mexico, Mexico

Communication dans un congrès cea-04737816v1

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

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

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

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

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

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 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

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

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

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

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 et al.

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 et 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

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

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

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

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

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

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

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

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

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

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

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 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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 et al.

245th American Chemical Society National Meeting, American Chemical Socienty, Apr 2013, New Orleans, United States

Communication dans un congrès in2p3-01577700v1

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

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

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

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

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
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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
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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

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

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

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

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 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

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 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

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

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

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

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

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

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

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 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
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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