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  Andrey G. Kalinichev - Publications


  Review Articles and Book Chapters
R.T.Cygan, J.A.Greathouse, H.Heinz, A.G.Kalinichev (2009) Molecular models and simulations of layered materials. (Invited). Journal of Materials Chemistry, 19, 2470-2481.   [pdf 1966kB].
A.G.Kalinichev, J.Wang, R.J.Kirkpatrick (2007) Molecular dynamics modeling of the structure, dynamics and energetics of mineral-water interfaces: application to cement materials. Cement and Concrete Research, 37, 337-347.   [pdf 1482kB]
R.J.Kirkpatrick, A.G.Kalinichev, J.Wang (2005) Molecular dynamics modeling of mineral interlayers and surfaces: Structure and dynamics. (Invited). Mineralogical Magazine, 69, 287-306.   [pdf 2419kB]
R.J.Kirkpatrick, A.G.Kalinichev, J.Wang, X.Hou, J.E.Amonette (2005) Molecular modeling of the vibrational spectra of interlayer and surface species of layered double hydroxides. In: The Application of Vibrational Spectroscopy to Clay Minerals and Layered Double Hydroxides, J. Theo Kloprogge, ed. The Clay Mineral Society, Aurora, CO. CMS Workshop Lecture Series, 13, 239-285.   [pdf 774kB]
G.V.Bondarenko, Yu.E.Gorbaty, A.G.Kalinichev, A.V.Okhulkov (2004) Complex study of liquid and supercritical aqueous solutions of electrolytes by methods of vibrational spectroscopy, x-ray diffraction, and molecular dynamics. In: Experimental Mineralogy: Some Results at the Turn of the Century, V.A.Zharikov, ed. Moscow, Nauka Publishing, v.2, pp.15-25 (in Russian).
A.G.Kalinichev (2001) Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding. Reviews in Mineralogy and Geochemistry, 42, 83-129.   [pdf 564kB]
R.J.Kirkpatrick, P.Yu, A.G.Kalinichev (2001) Chloride binding to cement phases: Exchange isotherm, 35Cl NMR and molecular dynamics modeling studies.  In: Calcium Hydroxide in Concrete. Ed. by J.Skalny, J.Gebauer, I.Odler, American Ceramics Society, Westerville, p.77-92.
A.G.Kalinichev, Yu.E.Gorbaty (1998) The role of hydrogen bonding in the structure and properties of hydrothermal fluids. In: Experimental and Theoretical Modeling of Mineral Formation Processes, V.A.Zharikov, ed. Moscow, Nauka Publishing, pp.242-264 (in Russian).
Yu.E.Gorbaty, A.G.Kalinichev, G.V.Bondarenko (1997) Supercritical state and the structure of liquids. Priroda, 8, 78-89 (in Russian).
A.G.Kalinichev, K.Heinzinger (1992) Computer Simulations of Aqueous Fluids at High Temperatures and Pressures. In: Thermodynamic Data: Systematics and Estimation, ed. by S.K.Saxena. Advances in Physical Geochemistry, 10,1-59.

A.Kalinichev:  
Home  |  Top  |  Reviews  |  Journal articles  |  Other research papers  |  Invited talks  | Other publications
  Articles in Refereed Professional Journals
A.G.Kalinichev, E.Iskrenova-Tchoukova, W.-Y.Ahn, M.M.Clark, R.J.Kirkpatrick (2010) Effects of Ca2+ on supramolecular aggregation of natural organic matter in aqueous solutions: A comparison of molecular modeling approaches. Geoderma, in print.   [pdf]
E.Iskrenova-Tchoukova, A.G.Kalinichev, R.J.Kirkpatrick (2010) Metal cation complexation with natural organic matter in aqueous solutions: Molecular dynamics simulations and potentials of mean force. Langmuir, 26, 15909-15919.   [pdf]
A.G.Kalinichev, P.Kumar, R.J.Kirkpatrick (2010) Effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids: Molecular dynamics computer simulations. Philosophical Magazine, 90, 2475-2488.   [pdf]
I.S.Ufimtsev, A.G.Kalinichev, T.J.Martinez, R.J.Kirkpatrick (2009) A multistate empirical valence bond model for solvation and transport simulations of OH in aqueous solutions. Phys.Chem.-Chem.Phys., 11, 9420-9430.  [pdf 1839kB]
J.Wang, A.G.Kalinichev, R.J.Kirkpatrick (2009) Asymmetric hydrogen bonding and orientational ordering of water at hydrophobic and hydrophilic surfaces: A comparison of water/vapor, water/talc, and water/mica interfaces. J.Phys.Chem.C, 113, 11077–11085.  [pdf 276kB]
P.Kumar, A.G.Kalinichev, R.J.Kirkpatrick (2009) Hydrogen bonding structure and dynamics of aqueous carbonate species from Car-Parrinello molecular dynamics simulations. J.Phys.Chem.B, 113, 794-802.  [pdf 1119kB]
W.-Y.Ahn, A.G.Kalinichev, M.M.Clark (2008) Effects of background cations on the fouling of polyethersulfone membranes by natural organic matter: Experimental and molecular modeling study. J.Membr.Sci., 309, 128-140.   [pdf 741kB]   (#13 Among Top 25 Hottest Articles, April to June 2008)
A.G.Kalinichev, R.J.Kirkpatrick (2007) Molecular dynamics simulation of cationic complexation with natural organic matter. European Journal of Soil Science, 58, 909-917.   [pdf 521kB]
P.Kumar, A.G.Kalinichev, R.J.Kirkpatrick (2007b) Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids. J.Phys.Chem.C, 111, 13517-13523.   [pdf 714kB]
P.Kumar, A.G.Kalinichev, R.J.Kirkpatrick (2007a) Dissociation of carbonic acid: Gas phase energetics and mechanism from ab initio metadynamics simulations. J.Chem.Phys., 126, 204315-1-7.   [pdf 393kB]
I.S.Ufimtsev, A.G.Kalinichev, T.J.Martinez, R.J.Kirkpatrick (2007) A charged ring model for classical OH-(aq) simulations. Chem.Phys.Lett., 442, 128-133.   [pdf 533kB]
J.-P. Korb, P.J. McDonald, L. Monteilhet, A.G. Kalinichev, R.J. Kirkpatrick (2007) Comparison of proton field-cycling relaxometry and molecular dynamics simulations for proton–water surface dynamics in cement-based materials. Cement and Concrete Research, 37, 348-350.   [pdf 398kB]
X.Xu, A.G.Kalinichev, R.J.Kirkpatrick (2006) 133Cs and 35Cl NMR spectroscopy and molecular dynamics modeling of Cs+ and Cl- complexation with natural organic matter. Geochimica et Cosmochimica Acta, 70, 4319-4331.   [pdf 664kB]
G.V.Bondarenko, Yu.E.Gorbaty, A.V.Okhulkov, A.G.Kalinichev (2006) Structure and hydrogen bonding in liquid and supercritical aqueous NaCl solutions at a pressure of 1000 bar and temperatures up to 500oC: A comprehensive experimental and computational study. J.Phys.Chem.A, 110, 4042-4052.   [pdf 274kB]
P.Kumar, A.G.Kalinichev, R.J.Kirkpatrick (2006) Hydration, swelling, interlayer structure and hydrogen bonding in organo-layered double hydroxides: Insights from molecular dynamics simulation of citrate-intercalated hydrotalcite. J.Phys.Chem.B, 110, 3841-3844.   [pdf 239kB]
J.Wang, A.G.Kalinichev, R.J.Kirkpatrick (2006) Effects of substrate structure and composition on the structure, dynamics and energetics of water on mineral surfaces: a molecular dynamics modeling study. Geochimica et Cosmochimica Acta, 70, 562-582.   [pdf 1077kB]
J.Wang, A.G.Kalinichev, R.J.Kirkpatrick, R.T.Cygan (2005) Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: A molecular dynamics simulation. J.Phys.Chem.B, 109, 15893-15905.   [pdf 735kB]
J.Wang, A.G.Kalinichev, R.J.Kirkpatrick (2005) Structure and decompression melting of a novel, high-pressure nanoconfined 2-D ice. J.Phys.Chem.B, 109, 14308-14313.   [pdf 294kB]
R.J.Kirkpatrick, A.G.Kalinichev, X.Hou, L.Struble (2005) Experimental and molecular dynamics modeling studies of interlayer swelling: Water incorporation in kanemite and ASR gel. Materials and Structures, 38, 449-458.   [pdf 1608kB]
N.I.Bezmen, V.A.Zharikov, V.O.Zevel’sky, A.G.Kalinichev (2005) Melting of alkali aluminosilicate systems under hydrogen–water fluid pressure, Ptot = 2 kbar. Petrology, 13, 407-426.   [pdf 296kB]
J.Wang, A.G.Kalinichev, R.J.Kirkpatrick (2004) Molecular modeling of water structure in nano-pores between brucite (001) surfaces. Geochimica et Cosmochimica Acta, 68, 3351-3365.   [pdf 798kB]
J.Wang, A.G.Kalinichev, R.J.Kirkpatrick (2004) Molecular modeling of the 10-Å phase at subduction zone conditions. Earth and Planetary Science Letters, 222, 517-527.   [pdf 404kB]
R.T.Cygan, J.-J.Liang, A.G.Kalinichev (2004) Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J.Phys.Chem.B, 108, 1255-1266.   [pdf 431kB]
J.Wang, A.G.Kalinichev, J.Amonette, R.J.Kirkpatrick (2003) Interlayer structure and dynamics of Cl-bearing hydrotalcite: far infrared spectroscopy and molecular dynamics modeling. American Mineralogist, 88, 398-409.   [pdf 1262kB]
A.G.Kalinichev, R.J.Kirkpatrick (2002) Molecular dynamics modeling of chloride binding to the surfaces of Ca-hydroxide, hydrated Ca-aluminate and Ca-silicate phases. Chemistry of Materials, 14, 3539-3549.   [pdf 1161kB]
X.Hou, A.G.Kalinichev, R.J.Kirkpatrick (2002) Interlayer structure and dynamics of Cl-LiAl2 layered double hydroxide: 35Cl NMR observations and molecular dynamics modeling. Chemistry of Materials, 14, 2078-2085.   [pdf 509KB]
J.Wang, A.G.Kalinichev, R.J.Kirkpatrick, X.Hou (2001) Molecular modeling of the structure and energetics of hydrotalcite hydration. Chemistry of Materials, 13, 145-150.   [pdf 113KB]
A.G.Kalinichev, S.V.Churakov (2001) Thermodynamics and structure of molecular clusters in supercritical water. Fluid Phase Equilibria, 183, 271-278.   [pdf 119KB]
A.G.Kalinichev, R.J.Kirkpatrick, R.T.Cygan (2000) Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel's salt). American Mineralogist, 85, 1046-1052.   [pdf 359KB]
S.V.Churakov, A.G.Kalinichev (1999) Size and structure of molecular clusters in supercritical water. Russ.J.Struct.Chem., 40, 673-680. (in Russian)
A.G.Kalinichev, Yu.E.Gorbaty, A.V.Okhulkov (1999) Structure and hydrogen bonding of liquid water at high hydrostatic pressures: Monte Carlo NPT-ensemble simulation up to 10 kbar. J.Mol.Liquids., 82, 57-72.   [pdf 739KB]
A.G.Kalinichev, S.V.Churakov (1999) Size and topology of molecular clusters in supercritical water: A molecular dynamics simulation. Chem.Phys.Lett., 302, 411-417.   [pdf 168KB]
Yu.E.Gorbaty, G.V.Bondarenko, A.G.Kalinichev, A.V.Okhulkov (1999) The effect of pressure on hydrogen bonding in water: IR study of nOD HDO at pressures of up to 1500 bar. Mol.Phys., 96, 1659-1665.   [pdf 215KB]
V.S.Balitsky, L.V.Balitskaya, A.G.Kalinichev, E.A.Marina, H.Iwasaki, F.Iwasaki (1998) Silica transfer and beta-quartz crystal growth from supercritical aqueous fluids. J.Supercrit.Fluids, 13, 357-362.   [pdf 609KB]
A.G.Kalinichev, J.D.Bass (1997) Hydrogen bonding in supercritical water. 2. Computer simulations. J.Phys.Chem.A, 101, 9720-9727.   [pdf 253KB]
A.G.Kalinichev, J.D.Bass, B.N.Sun, D.A.Payne (1997) Elastic properties of tetragonal PbTiO3 single crystals by Brillouin scattering. J.Mater.Res., 12, 2623-2627.   [pdf 175KB]
V.S.Balitsky, T.M.Bublikova, L.V.Balitskaya, A.G.Kalinichev (1996) Growth of high temperature beta-quartz from supercritical aqueous fluids. J.Crystal Growth, 162, 142-146.   [pdf 438KB]
Yu.E.Gorbaty, A.G.Kalinichev (1995) Hydrogen bonding in supercritical water. 1. Experimental results. J.Phys.Chem., 99, 5336-5340.   [pdf 622kB]
A.G.Kalinichev, K.Heinzinger (1995) Molecular dynamics of supercritical water: A computer simulation of vibrational spectra with the flexible BJH potential. Geochimica et Cosmochimica Acta, 59, 641-650.   [pdf 794KB]
A.G.Kalinichev, J.D.Bass (1994) Hydrogen bonding in supercritical water: a Monte Carlo simulation. Chem.Phys.Lett., 231, 301-307.   [pdf 661KB]
A.G.Kalinichev (1993) Molecular dynamics and self-diffusion in supercritical water. Ber.Bunsenges.Phys.Chem., 97, 872-876.   [pdf 442KB]
A.G.Kalinichev, J.D.Bass, C.S.Zha, P.D.Han, and D.A.Payne (1993) Elastic properties of orthorhombic KNbO3 single crystals by Brillouin scattering. J.Appl.Phys., 74, 6603-6608.   [pdf 659KB]
C.S.Zha, A.G.Kalinichev, J.D.Bass, C.T.A.Suchicital, D.A.Payne (1992) Pressure dependence of the optical absorption in PbTiO3 to 35 GPa: Observation of the tetragonal-to-cubic phase transition. J.Appl.Phys., 72, 3705-3707.   [pdf 417KB]
A.G.Kalinichev (1992) Monte Carlo simulations of water under supercritical conditions. II. Convergence characteristics and the system size effects. Z.Naturforsch., 47a, 992-998.
A.G.Kalinichev (1991) Monte Carlo simulations of water under supercritical conditions. I.Thermodynamic and structural properties. Z.Naturforsch., 46a, 433-444.
A.G.Kalinichev (1991) Theoretical modeling of geochemical fluids under high-pressure, high-temperature conditions. High Pressure Research, 7, 378-380.
Z.Slanina, A.G.Kalinichev (1991) A configurational contribution to the heat capacity of gaseous (HDO)2. Z.Naturforsch., 46a, 39-42.
A.G.Kalinichev (1986) Monte Carlo study of the thermodynamics and structure of dense supercritical water. Intern.J.Thermophys., 7, 887-900.   [pdf 456kB]
A.G.Kalinichev (1985) A Monte Carlo study of dense supercritical water. High Temperature, 23, 544-548.
V.V.Barsukov, A.G.Kalinichev, Yu.L.Tonkonogij (1985) Studies of gas-controlled heat pipes. Radioelectronics (series: Thermal Regimes of Radioelectronic Equipment), 2(52), 120-132 (in Russian).
K.I.Shmulovich, E.N.Tereshchenko, A.G.Kalinichev (1982) The equations of state and isochores for nonpolar gases up to 2000 K and 10 GPa. Geochemistry International, 19, 49-64.
K.I.Shmulovich, V.A.Mazur, A.G.Kalinichev, L.I.Khodorevskaya (1980) P-V-T and component activity-concentration relations for systems of H2O-nonpolar gas type. Geochemistry International, 17(6), 18-31.
K.I.Shmulovich, V.M.Shmonov, V.A.Mazur, A.G.Kalinichev (1980) P-V-T and activity-concentration relations in the H2O-CO2 system (homogeneous solutions). Geochem. International, 17(6), 123-139.
I.V.Zakirov, A.G.Kalinichev (1980) Nonideal behavior of homogeneous gas mixtures as a function of the critical temperatures of the components. Proc.Russian Acad. Sci., (Doklady Akad. Nauk SSSR, Geochemistry), 253, 236-238.
V.V.Barsukov, A.G.Kalinichev, Yu.L.Tonkonogij (1980) Mathematical model for the temperature profile of a gas-controlled heat pipe. High Temperature, 18, 169-174.
V.A.Mazur, A.G.Kalinichev (1980) Determination of equation of state parameters from heterogeneous thermodynamic data. Refrigeration Technology, 30, 51-54 (in Russian).

A.Kalinichev:  
Home  |  Top  |  Reviews  |  Journal articles  |  Other research papers  |  Invited talks  | Other publications
  Other Refereed Research Papers
G.V.Bondarenko, Yu.E.Gorbaty, A.G.Kalinichev (2006) Structure and hydrogen bonding in liquid and supercritical aqueous NaCl solutions at a pressure of 1000 bar and temperatures up to 500oC. In: Proc. Eighth Conference on Supercritical Fluids and Their Applications. Ed. by E.Reverchon. Ischia, Italy, 28-31 May 2006, p.607-612.
R.J.Kirkpatrick, A.G.Kalinichev, J.Wang (2004) Molecular modeling of confined fluids and solid-fluid interfaces in portland cement and related materials. In: Nanotechnology In Construction. Ed. by P.J.M.Bartos, J.J.Hughes, P.Trtik and W.Zhu. The Royal Society of Chemistry, p.182-184.
G.V.Bondarenko, Yu.E.Gorbaty, A.G.Kalinichev, A.V.Okhulkov, V.K.Popov (2002) A comprehensive study of NaCl aqueous solution at a constant pressure of 1000 bar in the temperature range 20–500oC. Chemical Engineering Transactions, 2(1), 79-85.
A.G.Kalinichev, J.Wang, R.J.Kirkpatrick, R.T.Cygan (2001) Molecular dynamics simulation of layered double hydroxides. In: Foundations of Molecular Modeling and Simulations. Ed. by P.T.Cummings and P.R.Westmoreland. AIChE Symposium Series, 97, 251-255.
A.G.Kalinichev, Yu.E.Gorbaty, G.V.Bondarenko, A.V.Okhulkov (2000) The effect of pressure on hydrogen bonding in water. In: Steam, Water, and Hydrothermal Systems. Physics and Chemistry Meeting the Needs of Industry. NRC-CNRC, Ottawa, Canada, p.538-545.
S.V.Churakov, A.G.Kalinichev (2000) Size, structure and abundance of molecular clusters in supercritical water over a wide range of densities: Monte Carlo simulations. In: Steam, Water, and Hydrothermal Systems. Physics and Chemistry Meeting the Needs of Industry. NRC-CNRC, Ottawa, Canada, p.418-425.
A.G.Kalinichev (1998) Environmental and physical geochemistry on the INTERNET. Russian Environmental Science and Industry, 6/98, 32-36 (in Russian).
A.G.Kalinichev (1998) Supercritical water as a medium for a new generation of environmentally friendly and energy efficient technologies of the XXI century. Russian Environmental Science and Industry, 2/98, 12-16 (in Russian).
V.S.Balitsky, L.V.Balitskaya, T.M.Bublikova, A.G.Kalinichev, E.A.Marina, H.Iwasaki, F.Iwasaki (1997) Silica Transfer and beta-Quartz Growth from Supercritical Aqueous Fluids. In: Crystals: Growth, Properties, Real Structure, and Applications. VNIISIMS, Aleksandrov, p.293-302 (in Russian).
A.G.Kalinichev (1997) Hydrogen bonding in hydrothermal fluids: Computer simulations and experimental data. Proc. 5-th International Symposium on Hydrothermal Reactions, Gatlinburg, TN, USA, p.161-166.
V.S.Balitsky, L.V.Balitskaya, A.G.Kalinichev, E.A.Marina, H.Iwasaki, F.Iwasaki (1997) Silica Transfer and beta-Quartz Crystal Growth from Supercritical Aqueous Fluids. Proc. 5-th International Symposium on Hydrothermal Reactions, Gatlinburg, TN, USA, p.220-224.
A.G.Kalinichev (1997) Computer Simulations of the Properties of Supercritical Water over a Very Wide Range of Temperatures and Densities. Proc. 4-th International Symposium on Supercritical Fluids, Sendai, Japan, A, 339-342.
V.S.Balitsky, L.V.Balitskaya, A.G.Kalinichev, E.A.Marina, H.Iwasaki, F.Iwasaki (1997) Silica Transfer and beta-Quartz Growth from Supercritical Aqueous Fluids. Proc. 4-th International Symposium on Supercritical Fluids, Sendai, Japan, A, p.35-38.
A.G.Kalinichev, J.D.Bass (1995) Computer simulations of supercritical water over a wide range of densities. In: Physical Chemistry of Aqueous Systems. Meeting the Needs of Industry. Ed. by H.J.White Jr., J.V.Sengers, D.B.Neumann, J.C.Bellows. Begell House, New York, 245-252.
A.G.Kalinichev (1993) Molecular dynamics computer simulations of supercritical water. In: Proc. 4th Intern. Symposium on Hydrothermal Reactions, Inst. Lorrain des Geosciences, Nancy, 99-102.
A.G.Kalinichev (1992) Self-diffusion in compressed supercritical water: A molecular dynamics study. In: Recent Trends in High Pressure Research. Ed. by A.K.Singh, Oxford & IBH Publ. Co., New Delhi, 498-500.
A.G.Kalinichev (1991) Computer simulation study of hydrothermal fluids. Plinius (Suppl. Ital. Eur. J. Mineral.), 5, 116-117.
A.G.Kalinichev (1991) Large excess volumes of supercritical fluid mixtures: A thermodynamic explanation. Plinius (Suppl. Ital. Eur. J. Mineral.), 5, 118-119.
A.G.Kalinichev (1985) Convergence acceleration in the Monte Carlo studies of aqueous systems at high pressures and temperatures. In: Application of Mathematical Methods to Description and Study of Physical-Chemical Equilibria. Novosibirsk, SO AN SSSR, III, 89-93 (in Russian).
E.N.Tereshchenko, A.G.Kalinichev, K.I.Shmulovich (1981) Application of the equation of state of the Lennard-Jones fluid to density calculations under high pressures. In: Equations of State under Extreme Conditions, Novosibirsk, SO AN SSSR, 12-19 (in Russian).
V.V.Barsukov, A.G.Kalinichev, Yu.L.Tonkonogij (1980) Temperature distribution along a gas-controlled heat pipe. In: Heat Pipes. Thermophysical Studies-79, Obninsk, II, 62-68 (in Russian).

A.Kalinichev:  
Home  |  Top  |  Reviews  |  Journal articles  |  Other research papers  |  Invited talks  | Other publications
  Invited Talks and Seminars
"Complexation with metal ions and colloidal aggregation of natural organic matter in aqueous solutions: A computational molecular modeling perspective" - ANDRA Workshop on Organic Matter in Clay Rock, SUBATECH, École des Mines de Nantes, Nantes, France, September 27, 2010.
"Molecular mechanisms of the librational motions of water in the interlayers of hydrocalumite" - Symposium 18f: Water in solids and solutions: Host or guest? 2010 Goldschmidt Conference, Knoxville, TN, June 17, 2010.
"Computational molecular modeling of the structure and dynamics of nano-confined water and ions in layered organo-inorganic materials" - Center for Nanomaterials Design and Assembly / Complex Materials Seminar, Michigan State University, East Lansing, MI, February 18, 2010.
"What should we expect from larger time- and length-scale geochemical molecular simulations?" - US DOE Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division Workshop "Computational Geochemistry: Predicting Properties of the Mineral-Water Interface", Annapolis, MD, January 24-27, 2010.
"Molecular modeling of the structure, dynamics, and reactivity of clay-related materials and their aqueous interfaces" - SUBATECH, Laboratoire de physique subatomique et des technologies associées, École des Mines de Nantes, Nantes, France, November 10, 2009.
"Natural organic matter and metal-NOM aggregation in the environment: Challenges and opportunities for a molecular scale understanding" - Department of Civil and Environmental Engineering, Michigan State University, East Lansing, MI, October 22, 2009.
"Molecular-scale structure, dynamics, and reactivity of geologically and environmentally important aqueous interfaces" - Laboratory for Waste Management, Paul Scherrer Institut, Villigen, Switzerland, October 13, 2009.
"Molecular simulation of the effects of metal cations on supramolecular aggregation of soil organic matter in aqueous environments" - Symposium "Advances of Molecular Modelling of Bio-Geo-Chemical Interfaces", DFG and International Union of Soil Sciences, Jena, Germany, October 6, 2009.
"Water, water everywhere... Molecular modeling of hydrogen-bonded materials under diverse physical and chemical conditions" - Department of Computational Thermophysics, Institute of High Temperatures, Russian Academy of Sciences, Moscow, Russia, October 1, 2009.
"Computational molecular modeling of nanoconfined aqueous species in clays and related layered materials" - International Conference "Clays, Clay Minerals and Layered Materials 2009", Zvenigorod, Russia, September 22, 2009.
"Effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids: Molecular dynamics computer simulations" (keynote lecture) - Symposium MC4 "Layered Double Hydroxides", XIV-th International Clay Conference, Castellaneta Marina, Italy, June 2009.
"Multi-scale structure and dynamics of water at clay interfaces: Molecular dynamics simulations and neutron scattering studies" - Symposium MC6 "Simulation and Theory of Clay Minerals and Interfaces", XIV-th International Clay Conference, Castellaneta Marina, Italy, June 2009.
"Structure and dynamics of water at mineral interfaces and in nano-confinement: Connecting molecular modeling with experimental observations" - Symposium "Molecular Computational Geochemistry for Water-Rock Interactions", American Chemical Society 237th National Meeting, Salt Lake City, UT, March 2009.
"Computational and spectroscopic studies of molecular structure and dynamics at mineral-water interfaces" - US DOE Office of Basic Energy Sciences Topical Research Symposium "Experimental and Theoretical Geochemistry", Annapolis, MD, March 2009.
"Atomistic simulations of the nano-scale structure and dynamics of aqueous species in cement phases" (keynote lecture) - Workshop "Challenges and Promises of Multi-Scale Modelling Schemes for Cementitious Materials", NANOC-LABEIN, Bilbao, Spain, March 2009.
"Molecular dynamics simulations of water and ions at interfaces with inorganic and organic substrates" - Symposium "Physical Chemistry of Environmental Interfaces", American Chemical Society 235th National Meeting, New Orleans, LA, April 2008.
"Molecular computer simulation of the multi-scale dynamics of water and ions in cement nanopores" - Department of Civil and Environmental Engineering, University of Illinois at Urbana-Champaign, Urbana, IL, April 2008.
"Multi-scale dynamics of water and ions in cement nano-pores: Molecular dynamics computer simulations" - Special Symposium "Multi-Scale Descriptions of Concrete Performance", American Concrete Institute, Spring 2008 Convention, Los Angeles, CA, March 2008.
"Nanoscale structure and dynamics of geologically and environmentally important aqueous interfaces: Computational molecular modeling approach" - Department of Geosciences, Department of Chemistry, Western Michigan University, Kalamazoo, MI, February 2008.
"Molecular structure and dynamics of aqueous interfaces and interlayers in clay minerals" - Department of Chemistry, Michigan State University, East Lansing, MI, January 2008.
"Molecular dynamics computer simulations of water at mineral interfaces and in nano-confinement" - 3rd Annual Cornell Nanoscale Facility Fall Workshop, "Defining the Interface between Nanoscience and Geology", Cornell University, Ithaca, NY, November 2007.
"Structure and dynamics of aqueous mineral interfaces and interlayers: Computational molecular modeling approach" - The Alumni / Shell Oil Company Distinguished Lecture Series, Department of Geological Sciences, Michigan State University, East Lansing, MI, November 2007.
"Molecular scale structure and dynamics of geologically important aqueous fluids and mineral-fluid interfaces" - US DOE Office of Basic Energy Sciences Topical Research Symposium "Computational Geosciences", Gaithersburg, MD, May 2007.
"Molecular dynamics computer simulations of cement phases using the CLAYFF force field" - MIT-France Workshop on Cement Science, Cambridge, MA, January 2007.
"Molecular modeling of mineral-water interfaces" - Nalco Chemical Co., Naperville, IL, June 2006.
"Molecular dynamics computer simulations of aqueous mineral interfaces and interlayers" - IPNS Seminar, Argonne National Laboratory, Argonne, IL, June 2006.
"Introduction to statistical mechanics and molecular modeling of water and aqueous interfaces" - 1st Workshop "Molecular Modeling Fundamentals in Water Treatment Applications", Southwest Research Station, Portal, Arizona, April 2006.
"Theoretical modeling of mineral properties over wide ranges of temperature and pressure" - International School of Earth's Sciences, Odessa, Ukraine, August 2005.
"Classical Monte Carlo and molecular dynamics computer simulations" - American Chemical Society and Petroleum Research Fund Summer School "Molecular Modeling Applied to Environmental Geochemistry", University Park, PA, August 15, 2004.
"Molecular dynamics simulations of cement-based materials" - 15th Computer Modeling Workshop on Advanced Cement-Based Materials, National Institute of Standards and Technology, Gaithersburg, MD, June 21, 2004.
"Molecular Computer Simulations of Aqueous Solutions and Mineral-Solution Interfaces" - Department of Physics, University of California Berkeley, Berkeley, CA, February 26, 2004.
"Molecular Dynamics Computer Simulation of Aqueous Interfaces with Clays and Related Phases" (invited poster) - Bouyoucos 2004 Conference on Electron Transport and Environmental Biogeochemistry at the Clay-Water Interface. (The Soil Science Society of America). San Antonio, TX, January 13-18, 2004.
"Phase separation of metamorphic fluid upon cooling: Molecular dynamics simulation of a generalized H2O-CO2-NaCl system at high temperatures and pressures" - Symposium "Magmatism, Metamorphism, and Geodynamics", Chernogolovka, Russia, November 22, 2003.
"Thermodynamics and structure of aqueous interfaces with layered inorganic solid phases: Molecular dynamics simulations" - 3rd International Workshop "Global Phase Diagrams", Odessa, Ukraine, September 14-19, 2003.
"Molecular simulations of liquid and supercritical water: thermodynamics, structure,and hydrogen bonding" - Laboratory of Mathematical and Physical Modeling in Hydrodynamics, Institute for Problems in Mechanics, Russian Academy of Sciences, Moscow, Russia, May 30, 2003.
"Molecular computer modeling of mineral interfaces with aqueous solutions" - Institute of Experimental Mineralogy, Russian Academy of Sciences, Chernogolovka, Russia, June 9, 2003.
"Molecular dynamics simulation of aqueous solutions and substrate-solution interfaces" - Invited Seminar at the Department Bioengineering and Bioinformatics, Moscow State University, Moscow, Russia, June 11, 2003.
"Molecular dynamics computer simulations of aqueous interfaces with layered hydroxide materials" - NSF Science and Technology Center of Advanced Materials for Water Purification (NSF Water CAMPwS), colloquium series, UIUC, Feb. 28, 2003. (Web-cast and posted on the Internet)
"Molecular modeling of aqueous fluids and mineral-fluid interfaces" - Department of Geology, University of Missouri at Rolla, November, 2002.
"Molecular modeling of aqueous fluids and mineral-fluid interfaces" - Department of Geology, University of Illinois at Urbana-Champaign, November, 2002.
"Molecular modeling of clays and clay-related materials: The effects of mobility of clay atoms on the structure and dynamics of aqueous species at the clay-water interface" - 39th Annual Meeting of the Clay Minerals Society", Boulder, CO, June, 2002.
"Molecular dynamics modeling of water-solid interactions in cement systems" - Materials Research Society 2001 Annual Meeting - Symposium KK "Design, Characteristics, and Properties of Cementitious Materials", Boston, MA, November 2001.
"Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding" - Mineralogical Society of America - Geochemical Society Short Course "Molecular Modeling Theory: and Applications in the Geosciences", Roanoke, VA, May 2001.
"Molecular dynamics of ionic sorption and diffusion on the surfaces of cement phases" - 103rd Annual Meeting of the American Ceramic Society, Indianapolis, IN, April 2001.
"Molecular dynamics simulation of sulfate and carbonate sorption on the surfaces of model hydrated cement phases" - 103rd Annual Meeting of the American Ceramic Society, Indianapolis, IN, April 2001.
"Predictive value of aqueous computer simulations over wide ranges of the phase diagram" - 77. Bunsen-Kolloquium: 1st Workshop on Global Phase Diagrams, Walberberg near Cologne, Germany, March 22-24, 1999.
"Hydrogen bonding in hydrothermal fluids: Computer simulations and experimental data" - Geochemistry Division, Sandia National Laboratories, Albuquerque, NM, USA, October 1998.
"Hydrogen bond dynamics in supercritical water" - VIIth International Conference "Problems of solvation and complex formation in solutions", Ivanovo, Russia, June 1998.
"Computer simulations of the properties of supercritical water over a very wide range of temperatures and densities" - Center for Computational Chemistry of the Keldysh Institute of Applied Mathematics, Russian Academy of Sciences, Moscow, Russia, January 21, 1998.
"Supercritical water as a medium for a new generation of environmentally friendly and energy efficient technologies of the XXI century" - opening lecture, Moscow Seminar on Supercritical Fluids Science and Technology, Moscow, November 1997.
"Computer simulations of supercritical water" - Energy Laboratory, Department of Chemical Engineering, MIT, Cambridge, MA, August 1997.
"Hydrogen bonding in hydrothermal fluids: Computer simulations and experimental data" - 5-th International Symposium on Hydrothermal Reactions, Gatlinburg, TN, USA, July 1997.
"Monte Carlo and molecular dynamics computer simulations of liquid and supercritical water" - Department of Chemistry, Hebrew University of Jerusalem, Israel, April 1997.
"Computer simulation of hydrothermal fluids" - Department of Geology, University of Leeds, UK, November 1996.
"Computer simulations of liquid and supercritical water" - School of Maths and Physics, The Queen's University of Belfast, UK, November 1996.
"Structute and hydrogen bonding in liquid and supercritical water: Experimental studies and computer simulations" - European Molecular Liquids Group Annual Meeting "Structure and Thermodynamics of Solvents and Solutions", Balatonfured, Hungary, September 1996.
"Hydrogen bonding in supercritical water" - Symposium "20 years Computer Simulations of Electrolyte Solutions: Where Do We Stand?", Mainz, Germany, September 1995.
"Quantifying structure and hydrogen bonding in supercritical water" - High Temperature Aqueous Chemistry Group, Oak Ridge National Laboratory, Oak Ridge, TN, April 1994.
"Molecular dynamics simulation of hydrothermal fluids" - Institute for Mineralogy and Petrology, ETH Zurich, Switzerland, February 1991.
"Theoretical modeling of the thermodynamics and structure of hydrothermal fluids" - Bayerische Geoinstitut, Universität Bayreuth, Germany, January 1991.

A.Kalinichev:  
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  Other Publications
A.G.Kalinichev (1998) New Internet Resource on Environmental Geochemistry. Chernogolovskaya Gazeta, No.20(363), May 16-22, 1998, (in Russian).
A.G.Kalinichev (1997) New Department of Physical and Chemical Geology Opens at the Chernogolovka Campus of the Moscow State University. Chernogolovskaya Gazeta, No.13(305), March 29-April 4, 1997 (in Russian).
Translated into Russian (published by "Mir" Publishing House, Moscow, Russia, 1993): Thermodynamic Modeling of Geological Materials: Minerals, Fluids and Melts, ed. by I.S.E.Carmichael and H.P.Eugster, (Reviews in Mineralogy, 17, Mineralogical Society of America, Washington, D.C.), 1987

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