A.G.Kalinichev: Aqueous Solutions at Interfaces and in Nanopores

Aqueous Interfaces and Water Confined in Nanopores of Materials

Most chemical reactions in nature involve a fluid phase or occur at fluid-substrate interfaces. Understanding and prediction of large-scale natural and anthropogenic processes involving these reactions ultimately depends on a fundamental understanding of the chemistry involved.

By molecular dynamics computer simulations we investigate the atomic-scale structural, energetic, and dynamic characteristics of such systems and phenomena as:

Mechanisms of cation and anion sorption on various inorganic and organic surfaces, in mineral interlayers, and in nano-pores of various materials

Anion exchange and sorption on layered double hydroxides (LDHs)

Ionic sorption and exchange in cement phases and effects on chloride transport in concrete

Mechanisms of ion transport and rejection by inorganic and polymer membranes for water purification and desalination

Metal cation binding to natural organic matter (NOM) in aqueous environment

These processes and phenomena are inherently multi-scale both in time and space domains. Our molecular computer simulations are usually undertaken in parallel with extensive spectroscopic studies by NMR, X-ray, neutron scattering, IR, and other relevant experimental techniques, conducted in collaboration with other researchers, and help to interpret experimental results and provide new insights about the molecular-level mechanisms of the observed phenomena on the time- and length- scales spanning several orders of magnitude from ~10^-14 to ~10^-8 s and from ~0.1 to ~100 nm.

Research papers

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]

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]

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]

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]

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, 69, 562-582.   [pdf 1077kB]

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]

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, 1054, 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(278), 449-458.   [pdf 1608kB]

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]

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]

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.

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, 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.

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, 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]

Invited Talks and Seminars

A.G.Kalinichev (2008) "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.

A.G.Kalinichev (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.

A.G.Kalinichev, R.J.Kirkpatrick (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.

A.G.Kalinichev (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.

A.G.Kalinichev (2008) "Molecular structure and dynamics of aqueous interfaces and interlayers in clay minerals" - Department of Chemistry, Michigan State University, East Lansing, MI, January 2008.

A.G.Kalinichev (2007) 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.

A.G.Kalinichev (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.

A.G.Kalinichev, R.J.Kirkpatrick (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.

A.G.Kalinichev, R.J.Kirkpatrick (2007) Molecular dynamics computer simulations of cement phases using the CLAYFF force field. MIT-France Workshop on Cement Science, Cambridge, MA, January 2007.

A.G.Kalinichev (2006) Molecular modeling of mineral-water interfaces. Nalco Chemical Co., Naperville, IL , June 2006.

A.G.Kalinichev (2006) Molecular dynamics computer simulations of aqueous mineral interfaces and interlayers. IPNS Seminar, Argonne National Laboratory, Argonne, IL, June 2006.

A.G.Kalinichev (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.

R.J.Kirkpatrick, A.G.Kalinichev (2005) Experimental and computational study of aqueous interfaces: current research and future outlook. Workshop "Frontiers of Interfacial Water Research", Sandia National Laboratories, Santa Fe, NM, April 2005.

A.G.Kalinichev (2004) 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.

A.G.Kalinichev (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 2004.

A.G.Kalinichev (2004) Molecular Computer Simulations of Aqueous Solutions and Mineral-Solution Interfaces. Department of Physics, University of California Berkeley, Berkeley, CA, February 26, 2004.

A.G.Kalinichev, R.T.Cygan, J.Wang, R.J.Kirkpatrick (2004) Molecular Dynamics Computer Simulation of Aqueous Interfaces with Clays and Related Phases. 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.

A.G.Kalinichev (2003) Molecular computer modeling of mineral interfaces with aqueous solutions. Institute of Experimental Mineralogy, Russian Academy of Sciences, Chernogolovka, Russia, June 9, 2003.

A.G.Kalinichev (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.

A.G.Kalinichev (2003) Molecular dynamics computer simulations of aqueous interfaces with layered hydroxide materials. Presentation at the weekly seminar of the NSF Science and Technology Center of Advanced Materials for Water Purification (NSF Water CAMPwS), UIUC, Feb. 28, 2003. (Web-cast and posted on the Internet)

A.G.Kalinichev (2002) Molecular modeling of aqueous fluids and mineral-fluid interfaces. Invited seminar at the Department of Geology, University of Missouri at Rolla, Nov. 13, 2002.

A.G.Kalinichev, R.J.Kirkpatrick, J.Wang (2001) 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.

A.G.Kalinichev, R.J.Kirkpatrick (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.

Last updated: April 18, 2008

	Research papers
	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]
	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]
	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]
	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]
	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, 69, 562-582. [pdf 1077kB]
	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]
	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, 1054, 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(278), 449-458. [pdf 1608kB]
	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]
	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]
	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.
	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, 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.
	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, 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]

	Invited Talks and Seminars
	A.G.Kalinichev (2008) "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.
	A.G.Kalinichev (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.
	A.G.Kalinichev, R.J.Kirkpatrick (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.
	A.G.Kalinichev (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.
	A.G.Kalinichev (2008) "Molecular structure and dynamics of aqueous interfaces and interlayers in clay minerals" - Department of Chemistry, Michigan State University, East Lansing, MI, January 2008.
	A.G.Kalinichev (2007) 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.
	A.G.Kalinichev (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.
	A.G.Kalinichev, R.J.Kirkpatrick (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.
	A.G.Kalinichev, R.J.Kirkpatrick (2007) Molecular dynamics computer simulations of cement phases using the CLAYFF force field. MIT-France Workshop on Cement Science, Cambridge, MA, January 2007.
	A.G.Kalinichev (2006) Molecular modeling of mineral-water interfaces. Nalco Chemical Co., Naperville, IL , June 2006.
	A.G.Kalinichev (2006) Molecular dynamics computer simulations of aqueous mineral interfaces and interlayers. IPNS Seminar, Argonne National Laboratory, Argonne, IL, June 2006.
	A.G.Kalinichev (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.
	R.J.Kirkpatrick, A.G.Kalinichev (2005) Experimental and computational study of aqueous interfaces: current research and future outlook. Workshop "Frontiers of Interfacial Water Research", Sandia National Laboratories, Santa Fe, NM, April 2005.
	A.G.Kalinichev (2004) 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.
	A.G.Kalinichev (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 2004.
	A.G.Kalinichev (2004) Molecular Computer Simulations of Aqueous Solutions and Mineral-Solution Interfaces. Department of Physics, University of California Berkeley, Berkeley, CA, February 26, 2004.
	A.G.Kalinichev, R.T.Cygan, J.Wang, R.J.Kirkpatrick (2004) Molecular Dynamics Computer Simulation of Aqueous Interfaces with Clays and Related Phases. 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.
	A.G.Kalinichev (2003) Molecular computer modeling of mineral interfaces with aqueous solutions. Institute of Experimental Mineralogy, Russian Academy of Sciences, Chernogolovka, Russia, June 9, 2003.
	A.G.Kalinichev (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.
	A.G.Kalinichev (2003) Molecular dynamics computer simulations of aqueous interfaces with layered hydroxide materials. Presentation at the weekly seminar of the NSF Science and Technology Center of Advanced Materials for Water Purification (NSF Water CAMPwS), UIUC, Feb. 28, 2003. (Web-cast and posted on the Internet)
	A.G.Kalinichev (2002) Molecular modeling of aqueous fluids and mineral-fluid interfaces. Invited seminar at the Department of Geology, University of Missouri at Rolla, Nov. 13, 2002.
	A.G.Kalinichev, R.J.Kirkpatrick, J.Wang (2001) 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.
	A.G.Kalinichev, R.J.Kirkpatrick (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.