Research Interests:
 Solvation phenomena at extreme conditions and their effects on chemical
reaction kinetics.
Development of transferable intermolecular potential models for the molecular
simulation of aqueous-electrolyte solutions.
Field effects on fluid phase equilibria and fluid nonidealities. Molecular
simulation studies of ices and gas hydrates.
Interpretation of X-ray and neutron scattering results via molecular simulation
Isotope effects on physcochemical equilibria.
Aqueous systems at interfaces and under confinement.
Professional Societies:
American
Institute of Chemical Engineers
American
Association for the Advancement of Science
American
Chemical Society
European
Molecular Liquids Group
Selected Technical Presentations:
- "Ion Pair Association in Extreme
Water Environments: Molecular-based and Electric Conductance Approaches",
Invited presentation at the 15th International Conference on the
Properties of Water and Steam (ICPWS-XV, Berlin, Sep. 7-11, 2008).
- "On the molecular modeling of dilute
multicomponent systems in near-critical media. Formal results and thermodynamic
pitfalls", Invited presentation at the Symposium on Green Chemistry
and Engineering with Gas Expanded Liquids and Near-critical Media,
234th ACS National Meeting (Boston, Aug. 19-23, 2007).
- "Like-charge Attraction Phenomena
in Aqueous/Organic Poly-electrolyte Solutions: Insights from Molecular
Simulation", Proceedings of the 7th Liblice Conference on the
Statistical Mechanics of Liquids (Lednice - Czech Republic, June
11-16, 2006).
- "Solvation Phenomena in Highly Compressible
Solvents: Molecular charisma and other CHE folk tales", Invited
Seminar at the Department of Chemical and Biological Engineering. University of Alabama (Tuscaloosa, Nov. 17, 2005).
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Selected Publications:
- Chialvo, A. A., S. Chialvo, J.M. Simonson,
and Yu. V. Kalyuzhnyi, "Solvation Phenomena in Dilute Multicomponent
Solutions. I. Formal Results and Molecular Outlook", J. Chemical
Physics, 128, (12): Art. No. 214512 (2008).
- Chialvo, A. A. and J.M. Simonson, "H3O+Cl-
Pair Association in Steam and Highly Compressible Aqueous Environments", J. Physical Chemistry C, 111, 15569 -15574 (2007).
- Polyakov, V. B., J. Horita, D. R. Cole,
and A. A. Chialvo "Novel corresponding-states principle approach
for the equation of state of isotopologues: (H2O)-O-18 as an example", J. Physical Chemistry B, 111, 3933-401 (2007).
- Chialvo, A. A. and J. Horita, "Liquid-vapor
isotopic fractionation factors of diatomic fluids. A direct comparison
between molecular simulation and experiment", J. Chemical Physics, 125, Art. No. 034510 (2006).
- Chialvo, A. A. and J.M. Simonson, "Detection
of Ion Pair Formation in Structural Data from Neutron Scattering Diffraction
with Isotopic Substitution. Predicted Results Via Molecular Simulation", J. Chemical Physics, 124, Art. No. 154509 (2006).
- Chialvo, A. A., M. Ketler, and I. Nezbeda,
"Effect of the Range of Interactions on the Properties of Fluids.
Part II. Structure and Phase Behavior of Acetonitrile, Hydrogen Fluoride,
and Formic Acid", J. Physical Chemistry B, 109, 9736-9750
(2005).
- Baranyai, A., A. Bartok, and A. A. Chialvo,
"Computer Simulation of the 13 Phases of Ice", J. Chemical
Physics, 123, Art. No. 054502 (2005).
- Chialvo, A. A. and J.M. Simonson, "The
Structure of CaCl2 Aqueous Solutions over a Wide Range of Concentrations.
Interpretation of Diffraction Experiments Via Molecular Simulation", J. Chemical Physics, 119, 8052-8061 (2003).
- Chialvo, A. A. and J.M. Simonson, "Aqueous
Na+Cl- Pair Association from Liquid-like to Steam-like Densities along
Near-critical Isotherms", J. Chemical Physics, 118,
7921-7929 (2003).
- Chialvo, A. A. and J.M. Simonson, "The
Structure of Concentrated NiCl2 Aqueous Solutions. What is Molecular
Simulation Telling about the Neutron Scattering Methodologies", Molecular Physics, 100, 2207-2315 (2002).
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Ariel
A. Chialvo
