208 articles – 1940 Notices  [english version]
.:. Consultation > Par domaine arXiv > Matériaux .:.
31 documents classés par :
1 - 2 Page Suivante Page Finale
Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies
Szczerba M., Klapyta Z., Kalinichev A. G.
5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", France (2012) [in2p3-00769154 - version 1]
Effects of surface cations on the structure and dynamics of the hydrogen-bonding network at the illite-water interface: A molecular dynamics simulation study
Narasimhan L., Kalinichev A. G.
5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", France (2012) [in2p3-00769153 - version 1]
Molecular modeling of the swelling properties and interlayer structure of Cs, Na, K-Montmorillonite: Effects of charge distribution in the clay layers
Ngouana Wakou B. F., Kalinichev A. G.
5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", France (2012) [in2p3-00769152 - version 1]
Slow diffusional dynamics of water in cement nanopores: Multiscale challenges for atomistic modeling (topic leader)
Kalinichev A. G., Kirkpatrick R. J.
International US-Poland Workshop "Multiscale Computational Modeling of Cementitious Materials", Pologne (2012) [in2p3-00769185 - version 1]
Mineral-fluid interactions on the molecular scale: Computational atomistic modeling of clay-related materials for geochemical and environmental applications
Kalinichev A. G.
Invited seminar at the Institute of Geological Sciences, Polish Academy of Sciences, Pologne (2012) [in2p3-00769160 - version 1]
Molecular Modeling of the Swelling Properties and Interlayer Structure of Cs, and K-Montmorillonites: Effects of Charge Distribution in the Clay Layers
Ngouana Wakou B. F., Kalinichev A. G.
XIIIe journées nationale de radiochimie et de chimie nucléaire, France (2012) [in2p3-00769157 - version 1]
Molecular Dynamics Simuation of Cs+ on the Hydrated Muscovite Surface: Local Structural Environment and Dynamics
Narasimhan L., Kalinichev A. G.
XIIIe journées nationale de radiochimie et de chimie nucléaire, France (2012) [in2p3-00769158 - version 1]
Computational molecular modeling of mineral-water interfaces for geochemical and environmental applications (invited lecture)
Kalinichev A. G.
VIII International School of Earth's Sciences I.S.E.S., Ukraine (2012) [in2p3-00769187 - version 1]
Structure and Energetics of Smectite Interlayer Hydration: Molecular Dynamics Investigations of Na- and Ca Hectorite
Morrow C. P., Yazaydin A. O., Bowers G. M., Kalinichev A. G., Kirkpatrick R. J.
Symposium 8g: Structure and dynamics of ions and water at mineral-water interfaces: insights from experimental and computational studies, 2012 Goldschmidt Conference, Canada (2012) [in2p3-00769208 - version 1]
Molecular structure and dynamics of nano-confined aqueous solutions: Computer simulations of clay, cement, and polymer membranes
Kalinichev A. G.
NATO Advanced Research Workshop on the Physical Chemistry of Capillary and Bound/Confined Liquids, Israel (2012) [in2p3-00769209 - version 1]
Computational molecular modeling for nuclear waste management and other radiochemical applications (invited talk)
Kalinichev A. G., Narasimhan L., Ngouana Wakou B. F.
Journée GRIM3 2012, Groupe de Recherche Interdisciplinaire sur les Matériaux, les Molécules et la Matière, France (2012) [in2p3-00769210 - version 1]
Molecular dynamics simulations on the structure and dynamics of H2O, K+, NH4+ on hydrated muscovite surface
Narasimhan L., Ngouana Wakou B. F., Kalinichev A. G.
Clay Minerals Society - 48th Annual Meeting, United States (2011) [in2p3-00769211 - version 1]
Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations (keynote talk)
Kalinichev A. G.
32nd International Conference on Solution Chemistry, France (2011) [in2p3-00770633 - version 1]
Structure and dynamics of CO2, H2CO3, HCO3-, CO32- in aqueous solutions: Ab initio molecular dynamics simulations
Padma Kumar P., Kalinichev A. G., Kirkpatrick R. J.
32nd International Conference on Solution Chemistry, France (2011) [in2p3-00770626 - version 1]
Fluid-fluid phase separation under metamorphic conditions: MD simulations of a generalized composition H2O-CO2-NaCl (invited talk)
Kalinichev A. G.
Symposium 19e: Simulation of Geofluids from Melts to Aqueous Solutions, 2011 Goldschmidt Conference, Tchèque, République (2011) [in2p3-00769216 - version 1]
Hydrogen bonding and molecular ordering of water at mineral-solution interfaces (keynote talk)
Kalinichev A. G., Wang J., Kirkpatrick R. J.
08k: Water structure and hydrogen bonding on mineral and nanoparticle surfaces , 2011 Goldschmidt Conference, Tchèque, République (2011) [in2p3-00769215 - version 1]
Structure and H-bonding of aqueous carbonate species from ab initio MD simulation (invited talk)
Padma Kumar P., Kalinichev A. G., Kirkpatrick R. J.
CECAM Workshop "Microscopic-Scale View of CO2 Sequestration", Centre Européen de Calcul Atomique et Moléculaire, Suisse (2011) [in2p3-00770622 - version 1]
Durability of an As2S3 chalcogenide glass: Optical properties and dissolution kinetics
Niu Y.-F., Guin J.-P., Abdelouas A., Rouxel T., Troles J.
Journal of Non-Crystalline Solids 357, 3 (2011) 932-938 [hal-00719520 - version 1]
Investigation of alendronate-doped Apatitic Cements as a Potential Technology for the Prevention of Osteoporotic Hip Fractures: Critical Influence of the Drug Introduction Mode on the In Vitro Cement Properties.
Schnitzler V., Fayon F., Despas C., Khairoun I., Mellier C. et al
Acta Biomaterialia 7 (2011) 759-770 [hal-00608513 - version 1]
Complexation with metal ions and colloidal aggregation of natural organic matter in aqueous solutions: A computational molecular modeling perspective (invited talk)
Kalinichev A. G.
ANDRA Workshop on Organic Matter in Clay Rock, France (2010) [in2p3-00769218 - version 1]