Nombre de documents

95


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Article dans une revue23 documents

  • Andrey G. Kalinichev. Universality of hydrogen bond distributions in liquid and supercritical water. Journal of Molecular Liquids, Elsevier, 2017, 241, pp.1038-1043. 〈10.1016/j.molliq.2017.06.114〉. 〈in2p3-01577627〉
  • Iuliia Androniuk, Catherine Landesman, Pierre Henocq, Andrey G. Kalinichev. Adsorption of gluconate and uranyl on C-S-H phases: Combination of wet chemistry experiments and molecular dynamics simulations for the binary systems. Physics and Chemistry of the Earth, Parts A/B/C, Elsevier, 2017, 99, pp.194-203. 〈10.1016/j.pce.2017.05.005〉. 〈in2p3-01577625〉
  • Abdenacer Idrissi, M.G. Kiselev, Andrey G. Kalinichev. Introduction to the special issue of the Journal of Molecular Liquids "Supercritical fluids. Theory and applications" dedicated to Prof. Yu. E. Gorbaty. Journal of Molecular Liquids, Elsevier, 2017, 239, pp.1-2. 〈10.1016/j.molliq.2017.05.073〉. 〈in2p3-01577628〉
  • Narasimhan Loganathan, A. Ozgur Yazaydin, Geoffrey M. Bowers, Andrey G. Kalinichev, R. James Kirkpatrick. Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite. The Journal of Physical Chemistry C, 2017, 121 (44), pp.24527-24540. 〈10.1021/acs.jpcc.7b06825〉. 〈in2p3-01633098〉
  • Andrey G. Kalinichev, Narasimhan Loganathan, Brice F. Ngouana-Wakou, Zongyuan Chen. Interaction of Ions with Hydrated Clay Surfaces: Computational Molecular Modeling for Nuclear Waste Disposal Applications. Procedia Earth and Planetary Science, Elsevier, 2017, 17, pp.566 - 569. 〈10.1016/j.proeps.2016.12.144〉. 〈in2p3-01577622〉
  • Narasimhan Loganathan, Andrey G. Kalinichev. Quantifying the Mechanisms of Site-Specific Ion Exchange at an Inhomogeneously Charged Surface: Case of Cs+/K+ on Hydrated Muscovite Mica. The Journal of Physical Chemistry C, ACS American Chemical Society - Publications, 2017, 121 (14), pp.7829-7836. 〈10.1021/acs.jpcc.6b13108〉. 〈in2p3-01577623〉
  • Maxime Pouvreau, Jeffery A. Greathouse, Randall T. Cygan, Andrey G. Kalinichev. Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal-O-H Angle Bending Terms. The Journal of Physical Chemistry C, ACS American Chemical Society - Publications, 2017, 121 (27), pp.14757-14771. 〈10.1021/acs.jpcc.7b05362〉. 〈in2p3-01577624〉
  • Ratan Mishra, Aslam Kunhi Mohamed, David Geissbühler, Hegoi Manzano, Tariq Jamil, et al.. cemff : A force field database for cementitious materials including validations, applications and opportunities. Cement and Concrete Research, Elsevier, 2017, 102, pp.68 - 89. 〈10.1016/j.cemconres.2017.09.003〉. 〈in2p3-01633100〉
  • Narasimhan Loganathan, A. Ozgur Yazaydin, Geoffrey M. Bowers, Andrey G. Kalinichev, R. James Kirkpatrick. Cation and water structure, dynamics and energetics in smectite clays: A molecular dynamics study of Ca-hectorite. The Journal of Physical Chemistry C, ACS American Chemical Society - Publications, 2016, 120, pp.12429-12439. 〈10.1021/acs.jpcc.6b00230〉. 〈in2p3-01577617〉
  • Marek Szczerba, Andrey G. Kalinichev. INTERCALATION OF ETHYLENE GLYCOL IN SMECTITES: SEVERAL MOLECULAR SIMULATION MODELS VERIFIED BY X-RAY DIFFRACTION DATA. Clays and Clay Minerals, Clay Minerals Society, 2016, 64 (4), pp.488-502. 〈10.1346/ccmn.2016.0640411〉. 〈in2p3-01577620〉
  • Andrey G. Kalinichev, Xiandong Liu, Randall T. Cygan. INTRODUCTION TO A SPECIAL ISSUE ON MOLECULAR COMPUTER SIMULATIONS OF CLAYS AND CLAY-“WATER INTERFACES: RECENT PROGRESS, CHALLENGES, AND OPPORTUNITIES. Clays and Clay Minerals, Clay Minerals Society, 2016, 64 (4), pp.335-336. 〈10.1346/ccmn.2016.0640400〉. 〈in2p3-01577619〉
  • Narasimhan Loganathan, A. Ozgur Yazaydin, Geoffrey M. Bowers, Andrey G. Kalinichev, R. James Kirkpatrick. Structure, Energetics, and Dynamics of Cs+ and H2O in Hectorite: Molecular Dynamics Simulations with an Unconstrained Substrate Surface. The Journal of Physical Chemistry C, ACS American Chemical Society - Publications, 2016, 120 (19), pp.10298-10310. 〈10.1021/acs.jpcc.6b01016〉. 〈in2p3-01577618〉
  • Marek Szczerba, Artur Kuligiewicz, Arkadiusz Derkowski, Vassilis Gionis, Georgios D. Chryssikos, et al.. STRUCTURE AND DYNAMICS OF WATER-SMECTITE INTERFACES: HYDROGEN BONDING AND THE ORIGIN OF THE SHARP O-DW/O-HW INFRARED BAND FROM MOLECULAR SIMULATIONS. Clays and Clay Minerals, Clay Minerals Society, 2016, 64 (4), pp.452-471. 〈10.1346/ccmn.2016.0640409〉. 〈in2p3-01577621〉
  • R. James Kirkpatrick, Andrey G. Kalinichev, Geoffrey M. Bowers, A. Oezguer Yazaydin, Marimuthu Krishnan, et al.. NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review. American Mineralogist, Mineralogical Society of America, 2015, 100 (7), pp.1341-1354. 〈hal-01201699〉
  • M. Szczerba, A. Derkowski, Andrey G. Kalinichev, J. Środoń. Molecular modeling of the effects of 40Ar recoil in illite particles on their K–Ar isotope dating. Geochimica et Cosmochimica Acta, Elsevier, 2015, 159, pp.162-176. 〈10.1016/j.gca.2015.03.005〉. 〈in2p3-01166255〉
  • Marek Szczerba, Zenon Klapyta, Andrey G. Kalinichev. Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies. Applied Clay Science, Elsevier, 2014, 91-92, pp.87-97. 〈10.1016/j.clay.2014.02.014〉. 〈in2p3-01066243〉
  • Brice F. Ngouana W, Andrey G. Kalinichev. 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. Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (24), pp.12758-12773. 〈10.1021/jp500538z〉. 〈hal-01204897〉
  • C.P. Morrow, A.O. Yazaydin, M. Krishnan, G.M. Bowers, Andrey G. Kalinichev, et al.. Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite. Journal of Physical Chemistry C, American Chemical Society, 2013, 117, pp.5172-5187. 〈10.1021/jp312286g〉. 〈in2p3-00870391〉
  • L. Narasimhan, Andrey G. Kalinichev. On the hydrogen bonding structure at the aqueous interface of ammonium-substituted mica: A molecular dynamics simulation. Zeitschrift fur Naturforschung a, Verlag der Zeitschrift Fuer Naturforschung, 2013, 68, pp.91-100. 〈10.5560/ZNA.2012-0101〉. 〈in2p3-00768710〉
  • Andrey G. Kalinichev. Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations. Pure and Applied Chemistry, De Gruyter, 2012, 〈10.1351/PAC-CON-12-05-11〉. 〈in2p3-00769189〉
  • Andrey G. Kalinichev, E. Iskrenova-Tchoukova, W.-Y. Ahn, M. Clark, J. Kirkpatrick. Effects of Ca2+ on supramolecular aggregation of natural organic matter in aqueous solutions: A comparison of molecular modeling approaches. Geoderma, Elsevier, 2011, 169, pp.27-32. 〈10.1016/j.geoderma.2010.09.002〉. 〈in2p3-00663428〉
  • E. Iskrenova-Tchoukova, Andrey G. Kalinichev, R. James Kirkpatrick. Metal cation complexation with natural organic matter in aqueous solutions: Molecular dynamics simulations and potentials of mean force. Langmuir, American Chemical Society, 2010, 26, pp.15909-15919. 〈10.1021/la102535n〉. 〈in2p3-00769191〉
  • E. Iskrenova-Tchoukova, Andrey G. Kalinichev, R. J. Kirkpatrick. Metal cation complexation with natural organic matter in aqueous solutions: molecular dynamics simulations and potentials of mean force. Langmuir, American Chemical Society, 2010, 26, pp.15909-15919. 〈10.1021/la102535n〉. 〈in2p3-00685584〉

Communication dans un congrès56 documents

  • A. Ozgur Yazaydin, Narasimhan Loganathan, Geoffrey M. Bowers, Andrey G. Kalinichev, R. James Kirkpatrick. Intercalation of CO2 and H2O in Na-hectorite under geological carbon sequestration conditions using GCMD simulations. Goldschmidt-2017 Conference, Aug 2017, Paris, France. 〈in2p3-01577734〉
  • Andrey G. Kalinichev. Molecular simulations of cementitious materials with ClayFF. Nanocem Workshop “Atomistic Simulation in Cementitious Systems”, May 2017, Les Diablerets, Switzerland. 〈in2p3-01577738〉
  • Andrey G. Kalinichev. Computational Molecular Modeling of Materials and Processes Relevant for Geological Disposal of Radioactive Waste. REIMEI International Workshop: “Radionuclides Remediation and Clean-Up”, Feb 2017, Nantes, France. 〈in2p3-01577737〉
  • Andrey G. Kalinichev. Molecular Dynamics Simulations of Clays and Related Materials with ClayFF. AIPEA School for Young Scientists "Computational Modeling in Clay Mineralogy", Jul 2017, Granada, Spain. 〈in2p3-01577739〉
  • Maxime Pouvreau, Andrey G. Kalinichev. Force field parameterization for accurate molecular modeling of clay edges in classical MD simulations. 16th International Clay Conference, Jul 2017, Granada, Spain. 〈in2p3-01577741〉
  • Andrey G. Kalinichev. Computational Molecular Modeling of Aqueous Interfaces for Environmental and Materials Science Applications. 2nd International Conference “Computer Simulation in Physics and Beyond”, Oct 2017, Moscow, Russia. 〈http://csp2017.ac.ru/index.html〉. 〈in2p3-01633094〉
  • Marek Szczerba, Andrey G. Kalinichev. Hydrophobicity of smectite surfaces probed by molecular dynamics simulations. 16th International Clay Conference, Jul 2017, Granada, Spain. 〈in2p3-01577740〉
  • Andrey G. Kalinichev. Recent improvements in ClayFF and future challenges for classical molecular simulations of nanoconfined water in minerals. Goldschmidt-2017 Conference, Aug 2017, Paris, France. 〈in2p3-01577733〉
  • Andrey G. Kalinichev, Narasimhan Loganathan, Brice F. Ngouana-Wakou, Zongyuan Chen. Molecular Mechanisms of Cs+ Binding to the Hydrated Surfaces of Illite, Smectite, and Interstratified Illite/Smectite Clays. Goldschmidt-2016 Conference, Jun 2016, Yokohama, Japan. 〈in2p3-01577743〉
  • Narasimhan Loganathan, A. Ozgur Yazaydin, Geoffrey M. Bowers, Andrey G. Kalinichev, R. James Kirkpatrick. Influence of Ionic Size and Charge on the Interaction of Natural Organic Matter with Mineral Surfaces : Molecular Dynamics Modeling Results. 251st American Chemical Society National Meeting, Mar 2016, San Diego, CA, United States. 〈in2p3-01577791〉
  • Andrey G. Kalinichev. Structure and Hydrogen Bonding in Supercritical H2O-NaCl Solutions: IR and Raman Vibrational Spectroscopy vs Molecular Dynamics Simulations. Journée solvatation dans les liquides, Mar 2016, Lille, France. 〈in2p3-01577735〉
  • Andrey G. Kalinichev. Understanding the Effects of Compositional and Structural Disorder on the Properties of Clay-Water Interfaces by Molecular Computer Simulations. 3rd Asian Clay Conference, Nov 2016, Guangzhou, China. 〈in2p3-01577736〉
  • Andrey G. Kalinichev, Narasimhan Loganathan, Brice F. Ngouana-Wakou, Zongyuan Chen. Interaction of Ions with Hydrated Clay Surfaces: Computational Molecular Modeling for Nuclear Waste Disposal Applications. 15th International Symposium on Water-Rock Interaction, Oct 2016, Evora, Portugal. 〈in2p3-01577742〉
  • Iuliia Androniuk, Catherine Landesman, Andrey G. Kalinichev, Pierre Henocq. Interaction of Radionuclides with C-S-H Phases of Cement in the Presence of Organic Additives. International Workshop “Mechanisms and Modelling of Waste/Cement Interactions", May 2016, Murten, Switzerland. 〈in2p3-01577744〉
  • Andrey G. Kalinichev. Molecular modeling of Confined Fluids in Clays. ShaleXenvironmenT H-2020 Consortium Meeting, Jun 2016, Liblice, Czech Republic. 〈in2p3-01577745〉
  • Andrey G. Kalinichev, N. Loganathan, Brice F. Ngouana-Wakou, Zongyuan Chen, Gilles Montavon. MD simulations of Cs+ adsorption on hydrated surfaces of illite, smectite, and interstratified illite/smectite clays. EuroClay-2015 International Conference, Jul 2015, Edinburgh, United Kingdom. 〈in2p3-01577718〉
  • Andrey G. Kalinichev. Computational molecular modeling of supercritical water as a medium for chemical reactions” (invited plenary lecture). 8th International Conference “Supercritical Fluids: Fundamentals, Technologies, Innovations", Sep 2015, Zelenogradsk, Kaliningrad Region, Russia. 〈in2p3-01577724〉
  • Zongyuan Chen, Gilles Montavon, Andrey G. Kalinichev. Cs+-Na+ exchange on interstratified illite/smectite minerals: Experimental study and molecular dynamics simulations. 23rd REIMEI Workshop (International Workshop on Specific Behavior of Anthropogenic Radionuclides at Solid Solution Interface: Implication for Migration and Remediation), Jan 2015, Nantes, France. 〈in2p3-01577784〉
  • Maxime Pouvreau, Andrey G. Kalinichev. Improving theclassical description of the structure, dynamics and reactivity of clay surfacesby molecular modeling. Euroclay 2015, Jul 2015, Edimbourg, United Kingdom. 〈hal-01448300〉
  • Andrey G. Kalinichev, N. Loganathan, Brice F. Ngouana-Wakou, Zongyuan Chen. Molecular dynamics simulations of metal adsorption on hydrated surfaces of illite, smectite, and interstratified illite/smectite clays (invited oral presentation) . III Russian Meeting on Clays and Clay Minerals, Dec 2015, Moscow, Russia. 〈in2p3-01577726〉
  • Andrey G. Kalinichev. Methods of molecular computer simulation in the studies of clays and other layered materials (invited plenary lecture). Argilla Studium 2015 - 4th Russian School on Clay Minerals, Nov 2015, Moscow, Russia. 〈in2p3-01577725〉
  • Narasimhan Loganathan, A. Ozgur Yazaydin, Geoffrey M. Bowers, R. James Kirkpatrick, Andrey G. Kalinichev. Molecular dynamics simulations of the structure and dynamics of H2O and metal ions on hydrated hectorite surfaces. EuroClay-2015 International Conference, Jul 2015, Edinburgh, United Kingdom. 〈in2p3-01577721〉
  • Andrey G. Kalinichev, Narasimhan Loganathan, Brice F. Ngouana-Wakou, Zongyuan Chen. Computational molecular modeling of Cs+ adsorption and mobility on hydrated surfaces of illite, smectite, and interstratified illite/smectite using new clay models. 23rd REIMEI Workshop (International Workshop on Specific Behavior of Anthropogenic Radionuclides at Solid Solution Interface: Implication for Migration and Remediation), Jan 2015, Nantes, France. 〈in2p3-01577723〉
  • N. Loganathan, Andrey G. Kalinichev. Uranyl adsorption at muscovite surface through molecular dynamics simulation: Interfacial structure and adsorption free energy profiles. 51st Annual Meeting of The Clay Minerals Society, May 2014, College Station, TX, United States. 〈in2p3-01577710〉
  • N. Loganathan, Brice F. Ngouana-Wakou, Andrey G. Kalinichev. Adsorption of monovalent and divalent cations at the clay–water interface investigated by molecular computer simulations. 51st Annual Meeting of The Clay Minerals Society, May 2014, College Station, TX, United States. 〈in2p3-01577709〉
  • N. Loganathan, Andrey G. Kalinichev. Interfacial water structure and energetics of Cs+ ion adsorption on muscovite using molecular dynamics simulations. 247th American Chemical Society National Meeting, Mar 2014, Dallas, United States. 〈in2p3-01577707〉
  • N. Loganathan, Andrey G. Kalinichev. Adsorption free energy profiles of metal ions at hydrated clay surfaces using molecular dynamics simulations (invited). 248th American Chemical Society National Meeting, Aug 2014, San Francisco, CA, United States. 〈in2p3-01577777〉
  • Marek Szczerba, A. Derkowski, Andrey G. Kalinichev, J. Środoń. Molecular modeling of the effect of 40Ar recoil in illite particles on the K-Ar isotope dating of their host rocks. 51st Annual Meeting of The Clay Minerals Society, May 2014, College Station, TX, United States. 〈in2p3-01577708〉
  • Marek Szczerba, Andrey G. Kalinichev. Comparison of different force fields by coupling molecular simulations of organo-clays with X-ray diffraction data. 7th Mid-European Clay Conference, Sep 2014, Dresden, Germany. 〈in2p3-01577711〉
  • Andrey G. Kalinichev, Daniel Coelho. Computational molecular modeling of the adsorption and transport in clay nanopores in the context of nuclear waste disposal applications. 247th American Chemical Society National Meeting, Mar 2014, Dallas, TX, United States. 247, 2014. 〈hal-01206909〉
  • Jianwei Wang, Andrey G. Kalinichev, R. James Kirkpatrick. Asymmetric hydrogen bonding and orientational ordering of water at hydrophobic and hydrophilic surfaces. 247th American Chemical Society National Meeting, Mar 2014, Dallas, TX, United States. 247, 2014. 〈hal-01206910〉
  • Andrey G. Kalinichev. Molecular dynamics of water and ions in the nanopores of cementitious materials” (invited keynote lecture). 34th Annual Cement and Concrete Science Conference and Workshop on Waste Cementation, Sep 2014, Sheffiled, United Kingdom. 〈in2p3-01577712〉
  • Zongyuan Chen, Narasimhan Loganathan, Gilles Montavon, Andrey G. Kalinichev. Cation exchange on interstratified illite/smectite minerals: Experimental study and molecular dynamics simulations. 248th American Chemical Society National Meeting, Aug 2014, San Francisco, CA, United States. 248, 2014. 〈hal-01204893〉
  • Brice Ngouana Wakou, Narasimhan Loganathan, Andrey G. Kalinichev. Hydration, structure and mobility of Cs+ and Sr2+ in montmorillonite and muscovite clay minerals. Goldschmidt-2013 Conference, Aug 2013, Florence, Italy. Mineralogical Magazine, 77, pp.1843, 〈10.1180/minmag.2013.077.5.14〉. 〈in2p3-01577704〉
  • N. Loganathan, Andrey G. Kalinichev. Effect of ordered and disordered isomorphic substitution on the interfacial water structure at illite surfaces: Investigation by molecular simulation. 50th Annual Meeting of The Clay Minerals Society, Oct 2013, Urbana, United States. 2013. 〈in2p3-01577693〉
  • Andrey G. Kalinichev, N. Loganathan, Brice F. Ngouana-Wakou. 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. 245th American Chemical Society National Meeting, Oct 2013, New Orleans, United States. 〈in2p3-01577706〉
  • Brice F. Ngouana-Wakou, Andrey G. Kalinichev. Adsorption and mobility of cesium and strontium on montmorillonite clay surface. 50th Annual Meeting of The Clay Minerals Society, Oct 2013, Urbana, United States. 2013. 〈in2p3-01577697〉
  • Christin P. Morrow, A. Ozgur Yazaydin, Marimuthu Krishnan, Geoffrey M. Bowers, Andrey G. Kalinichev, et al.. Structure, energetics, and dynamics of smectite clay hydration: Molecular dynamics investigations of hectorite” (oral). 245th American Chemical Society National Meeting, Apr 2013, New Orleans, United States. 〈in2p3-01577700〉
  • Narasimhan Loganathan, Brice Ngouana-Wakou, Andrey G. Kalinichev. Cation adsorption, hydrogen bonding structure and dynamics at the clay-water interface: MD simulations with new models of muscovite and montmorillonite. Goldschmidt-2013 Conference, Aug 2013, Florence, Italy. Mineralogical Magazine, 77, pp.1535, 〈10.1180/minmag.2013.077.5.12〉. 〈in2p3-01577703〉
  • N. Loganathan, Andrey G. Kalinichev. Molecular dynamics simulation of Cs+ ion adsorption at hydrated muscovite surface – interfacial structure and adsorption energy profiles. 50th Annual Meeting of The Clay Minerals Society, Oct 2013, Urbana, United States. 2013. 〈in2p3-01577695〉
  • Andrey G. Kalinichev. 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). 50th Annual Meeting of The Clay Minerals Society, Oct 2013, Urbana, United States. 2013. 〈in2p3-01577692〉
  • Andrey G. Kalinichev, N. Loganathan, Brice F. Ngouana-Wakou. Addressing the nanoscale complexity of mineral-water interfaces in MD simulations: Effects of the substrate compositional disorder on the properties of surface species. Goldschmidt-2013 Conference, Aug 2013, Florence, Italy. Mineralogical Magazine, 77, pp.1420, 〈10.1180/minmag.2013.077.5.11〉. 〈in2p3-01577705〉
  • Brice Ngouana Wakou, Andrey G. Kalinichev. Molecular Modeling of the Swelling Properties and Interlayer Structure of Cs, and K-Montmorillonites: Effects of Charge Distribution in the Clay Layers. XIIIe journées nationale de radiochimie et de chimie nucléaire, Oct 2012, Nantes, France. 〈in2p3-00769157〉
  • Andrey G. Kalinichev. Molecular structure and dynamics of nano-confined aqueous solutions: Computer simulations of clay, cement, and polymer membranes. NATO Advanced Research Workshop on the Physical Chemistry of Capillary and Bound/Confined Liquids, May 2012, Ein Bokek, Israel. 〈in2p3-00769209〉
  • Andrey G. Kalinichev. Mineral-fluid interactions on the molecular scale: Computational atomistic modeling of clay-related materials for geochemical and environmental applications. Invited seminar at the Institute of Geological Sciences, Polish Academy of Sciences, Oct 2012, Kraków, Poland. 〈in2p3-00769160〉
  • Andrey G. Kalinichev, L. Narasimhan, Brice Ngouana Wakou. Computational molecular modeling for nuclear waste management and other radiochemical applications (invited talk). Journée GRIM3 2012, Groupe de Recherche Interdisciplinaire sur les Matériaux, les Molécules et la Matière, Mar 2012, Nantes, France. 〈in2p3-00769210〉
  • Andrey G. Kalinichev. Computational molecular modeling of mineral-water interfaces for geochemical and environmental applications (invited lecture). VIII International School of Earth's Sciences I.S.E.S., Sep 2012, Odessa, Ukraine. 〈in2p3-00769187〉
  • Andrey G. Kalinichev, R. James Kirkpatrick. Slow diffusional dynamics of water in cement nanopores: Multiscale challenges for atomistic modeling (topic leader). International US-Poland Workshop "Multiscale Computational Modeling of Cementitious Materials", Oct 2012, Kraków, Poland. 〈in2p3-00769185〉
  • L. Narasimhan, Brice Ngouana Wakou, Andrey G. Kalinichev. Molecular dynamics simulations on the structure and dynamics of H2O, K+, NH4+ on hydrated muscovite surface. Clay Minerals Society - 48th Annual Meeting, Sep 2011, Lake Tahoe, United States. 〈in2p3-00769211〉
  • Andrey G. Kalinichev. Fluid-fluid phase separation under metamorphic conditions: MD simulations of a generalized composition H2O-CO2-NaCl (invited talk). Symposium 19e: Simulation of Geofluids from Melts to Aqueous Solutions, 2011 Goldschmidt Conference, Aug 2011, Prague, Czech Republic. 〈in2p3-00769216〉
  • P. Padma Kumar, Andrey G. Kalinichev, R. James Kirkpatrick. Structure and H-bonding of aqueous carbonate species from ab initio MD simulation (invited talk). CECAM Workshop "Microscopic-Scale View of CO2 Sequestration", Centre Européen de Calcul Atomique et Moléculaire, Jun 2011, Lausanne, Switzerland. 〈in2p3-00770622〉
  • Andrey G. Kalinichev. Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations (keynote talk). 32nd International Conference on Solution Chemistry, Aug 2011, La Grande Motte, France. 〈in2p3-00770633〉
  • Andrey G. Kalinichev, Jianwei Wang, R. James Kirkpatrick. Hydrogen bonding and molecular ordering of water at mineral-solution interfaces (keynote talk). 08k: Water structure and hydrogen bonding on mineral and nanoparticle surfaces 2011 Goldschmidt Conference, Aug 2011, Prague, Czech Republic. 〈in2p3-00769215〉
  • Andrey G. Kalinichev, B. Ngouana Wakou, N. Loganathan. Effects of organics on the adsorption and mobility of metal cations in clay systems: Computational molecular modeling approach.. Clays under Nano- to Microscopic resolution, 2011, Karlsruhe, Germany. 2011. 〈in2p3-00677825〉
  • Andrey G. Kalinichev. Computational molecular modeling of the multi-scale dynamics of water and ions at cement interfaces.. NUWCEM 2011 - 1st International Symposium on Cement-based Materials for Nuclear Wastes, Oct 2011, Avignon, France. 2011. 〈in2p3-00677828〉
  • Andrey G. Kalinichev. Complexation with metal ions and colloidal aggregation of natural organic matter in aqueous solutions: A computational molecular modeling perspective (invited talk). ANDRA Workshop on Organic Matter in Clay Rock, Sep 2010, Nantes, France. 〈in2p3-00769218〉

Poster15 documents

  • Iuliia Androniuk, Catherine Landesman, Andrey G. Kalinichev, Pierre Henocq. Interaction of uranyl ions with pure calcium silicate hydrate phases in the presence of organic additives. 7th International Conference "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Sep 2017, Davos, Switzerland. 〈in2p3-01633091〉
  • Iuliia Androniuk, Catherine Landesman, Andrey G. Kalinichev, Pierre Henocq. ADSORPTION OF URANYL ON PURE CALCIUM SILICATE HYDRATE IN THE PRESENCE OF ORGANIC ADDITIVES. 16th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere (Migration-2017), Sep 2017, Barcelona, Spain. 〈in2p3-01633090〉
  • Sergey Kraevskiy, Marylène Vayer, Christophe Tournassat, Andrey G. Kalinichev. Montmorillonite particles size distribution and edge surfaces orientation using AFM imaging. 7th International Conference "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Sep 2017, Davos, Switzerland. 2017. 〈in2p3-01633093〉
  • Maxime Pouvreau, Andrey G. Kalinichev. Structure and dynamics of hydrated clay particle edges: improving classical MD models using DFT calculations. Liquid/Solid interfaces: Structure and dynamics from spectroscopy and simulations, Jan 2016, Lausanne, Switzerland. 〈hal-01448290〉
  • Andrey G. Kalinichev, N. Loganathan, Brice F. Ngouana-Wakou, Zongyuan Chen, Gilles Montavon. Cs+ adsorption on hydrated surfaces of illite, smectite, and interstratified illite/smectite clays: Molecular dynamics simulations. 6th International Conference "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement, Mar 2015, Brussels, Belgium. 〈in2p3-01577722〉
  • Marek Szczerba, Andrey G. Kalinichev. Performance of organic/inorganic force field combinations for molecular simulations of smectites intercalated with ethylene glycol evaluated by comparison with X-ray diffraction data. EuroClay-2015 International Conference, Jul 2015, Edinburgh, United Kingdom. 〈in2p3-01577717〉
  • Iuliia Androniuk, Catherine Landesman, Andrey G. Kalinichev, Pierre Henocq. Effects of organic additives on the sorption and mobility of radionuclides in cementititous materials: Experimental determination and computational molecular modeling . 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. 〈in2p3-01577716〉
  • Andrey G. Kalinichev, N. Loganathan, Brice F. Ngouana-Wakou. 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. 2nd International Workshop “Adsorption in Compliant Solids: Theory, Simulation, and Experiments, May 2013, Paris, France. 〈in2p3-01577702〉
  • Andrey G. Kalinichev, Padma Kumar, R. James Kirkpatrick. Molecular dynamics computer simulations of the structural and swelling properties of anionic clays intercalated with organic acids: Effects of hydrogen bonding. 245th American Chemical Society National Meeting, Apr 2013, New Orleans, United States. 〈in2p3-01577701〉
  • Brice Ngouana Wakou, Andrey G. Kalinichev. Molecular modeling of the swelling properties and interlayer structure of Cs, Na, K-Montmorillonite: Effects of charge distribution in the clay layers. 5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Oct 2012, Montpellier, France. 〈in2p3-00769152〉
  • Marek Szczerba, Zenon Klapyta, Andrey G. Kalinichev. Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies. 5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Dec 2012, Montpellier, France. 〈in2p3-00769154〉
  • L. Narasimhan, Andrey G. Kalinichev. Effects of surface cations on the structure and dynamics of the hydrogen-bonding network at the illite-water interface: A molecular dynamics simulation study. 5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", Oct 2012, Montpellier, France. 〈in2p3-00769153〉
  • L. Narasimhan, Andrey G. Kalinichev. Molecular Dynamics Simuation of Cs+ on the Hydrated Muscovite Surface: Local Structural Environment and Dynamics. XIIIe journées nationale de radiochimie et de chimie nucléaire, Oct 2012, Nantes, France. 〈in2p3-00769158〉
  • Christin P. Morrow, A. Ozgur Yazaydin, Geoffrey M. Bowers, Andrey G. Kalinichev, R. James Kirkpatrick. Structure and Energetics of Smectite Interlayer Hydration: Molecular Dynamics Investigations of Na- and Ca Hectorite. 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. 〈in2p3-00769208〉
  • P. Padma Kumar, Andrey G. Kalinichev, R. James Kirkpatrick. Structure and dynamics of CO2, H2CO3, HCO3-, CO32- in aqueous solutions: Ab initio molecular dynamics simulations. 32nd International Conference on Solution Chemistry, Aug 2011, La Grande Motte, France. 〈in2p3-00770626〉

Chapitre d'ouvrage1 document

  • Andrey G. Kalinichev. Chapter 9. Molecular Structure and Dynamics of Nano-Confined Water: Computer Simulations of Aqueous Species in Clay, Cement, and Polymer Membranes. 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〉. 〈in2p3-01577629〉