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Review Articles and Book Chapters
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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]
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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]
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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).
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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]
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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.
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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).
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Yu.E.Gorbaty, A.G.Kalinichev, G.V.Bondarenko (1997) Supercritical state
and the structure of liquids. Priroda,
8, 78-89 (in Russian).
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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.
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Articles in Refereed Professional Journals
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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A.G.Kalinichev, S.V.Churakov (2001) Thermodynamics and structure of molecular
clusters in supercritical water. Fluid Phase Equilibria, 183, 271-278. [pdf 119KB]
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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]
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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)
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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]
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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]
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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]
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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]
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A.G.Kalinichev, J.D.Bass (1997) Hydrogen bonding in supercritical water.
2. Computer simulations. J.Phys.Chem.A, 101, 9720-9727. [pdf 253KB]
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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]
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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]
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Yu.E.Gorbaty, A.G.Kalinichev (1995) Hydrogen bonding in supercritical water.
1. Experimental results. J.Phys.Chem., 99, 5336-5340. [pdf 622kB]
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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]
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A.G.Kalinichev, J.D.Bass (1994) Hydrogen bonding in supercritical water:
a Monte Carlo simulation. Chem.Phys.Lett., 231, 301-307. [pdf 661KB]
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A.G.Kalinichev (1993) Molecular dynamics and self-diffusion in supercritical
water. Ber.Bunsenges.Phys.Chem., 97, 872-876.
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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]
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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]
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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.
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A.G.Kalinichev (1991) Monte Carlo simulations of water under supercritical
conditions. I.Thermodynamic and structural properties. Z.Naturforsch.,
46a, 433-444.
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A.G.Kalinichev (1991) Theoretical modeling of geochemical fluids under
high-pressure, high-temperature conditions. High Pressure Research,
7, 378-380.
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Z.Slanina, A.G.Kalinichev (1991) A configurational contribution to the
heat capacity of gaseous (HDO)2. Z.Naturforsch., 46a, 39-42.
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A.G.Kalinichev (1986) Monte Carlo study of the thermodynamics and structure
of dense supercritical water. Intern.J.Thermophys., 7,
887-900. [pdf 456kB]
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A.G.Kalinichev (1985) A Monte Carlo study of dense supercritical water.
High Temperature, 23, 544-548.
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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).
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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.
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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.
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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.
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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.
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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.
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V.A.Mazur, A.G.Kalinichev (1980) Determination of equation of state parameters
from heterogeneous thermodynamic data. Refrigeration Technology,
30, 51-54 (in Russian).
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Other Refereed Research Papers
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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.
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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.
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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.
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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.
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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.
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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.
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A.G.Kalinichev (1998) Environmental and physical geochemistry on the INTERNET.
Russian Environmental Science and Industry, 6/98, 32-36 (in Russian).
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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).
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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).
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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A.G.Kalinichev (1991) Computer simulation study of hydrothermal fluids.
Plinius (Suppl. Ital. Eur. J. Mineral.), 5, 116-117.
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A.G.Kalinichev (1991) Large excess volumes of supercritical fluid mixtures:
A thermodynamic explanation. Plinius (Suppl. Ital. Eur. J. Mineral.),
5, 118-119.
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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). |
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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).
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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).
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Invited Talks and Seminars
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"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.
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"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.
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"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.
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"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.
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"Molecular structure and dynamics of aqueous interfaces and interlayers in clay minerals" - Department of Chemistry, Michigan State University, East Lansing, MI, January 2008.
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"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.
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"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.
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"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.
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"Molecular dynamics computer simulations of cement phases using the CLAYFF force field" - MIT-France Workshop on Cement Science, Cambridge, MA, January 2007.
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"Molecular modeling of mineral-water interfaces" - Nalco Chemical Co., Naperville, IL, June 2006.
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"Molecular dynamics computer simulations of aqueous mineral interfaces and interlayers" - IPNS Seminar, Argonne National Laboratory, Argonne, IL, June 2006.
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"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.
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"Theoretical modeling of mineral properties over wide ranges of temperature and pressure" - International School of Earth's Sciences, Odessa, Ukraine, August 2005.
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"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 2004.
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"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 2004.
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"Molecular Computer Simulations of Aqueous Solutions and Mineral-Solution Interfaces" - Department of Physics, University of California Berkeley, Berkeley, CA, February 26, 2004.
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"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.
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"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.
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"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.
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"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.
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"Molecular computer modeling of mineral interfaces with aqueous solutions" - Institute of Experimental Mineralogy, Russian Academy of Sciences, Chernogolovka, Russia, June 9, 2003.
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"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.
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"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)
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"Molecular modeling of aqueous fluids and mineral-fluid interfaces" - Department of Geology, University of Missouri at Rolla, Nov. 13, 2002.
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"Molecular modeling of aqueous fluids and mineral-fluid interfaces" - Department of Geology, University of Illinois at Urbana-Champaign, Nov. 6, 2002.
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"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.
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"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.
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"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.
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"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.
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"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.
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"Hydrogen bond dynamics in supercritical water" - VIIth International Conference "Problems of solvation and complex formation in solutions", Ivanovo, Russia, June 1998.
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"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.
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"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.
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"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.
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