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Ivo NEZBEDA Department of Chemical Engineering University of Tennessee, Knoxville, Tennessee

On the effect of long-range Coulombic interactions on the properties of fluids: From argon to aqueous electrolytes. Ivo NEZBEDA Department of Chemical Engineering University of Tennessee, Knoxville, Tennessee On leave of absence from E. Hala Lab. of Thermodynamics, Acad. Sci., Prague, and

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Ivo NEZBEDA Department of Chemical Engineering University of Tennessee, Knoxville, Tennessee

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  1. On the effect of long-range Coulombic interactions on the properties of fluids:From argon to aqueous electrolytes Ivo NEZBEDADepartment of Chemical EngineeringUniversity of Tennessee, Knoxville, Tennessee On leave of absence from E. Hala Lab. of Thermodynamics, Acad. Sci., Prague, and Dept. of Theoret. Physics, Charles University, Prague, Czech Republic

  2. DILUTE SOLUTIONS OF LECTROLYTES Facts: The properties of solutions of electrolytes are different from those of solutions of non-electrolytes. Some solutes are known as structure breaking agents, other as structure promoting agents. Questions: Of which kind are the structural changes which occur in the solution upon charging the solute? How these changes are reflected by the properties of thermodynamic functions? Gurney (1953): An imaginary hydration experiment in which an originally uncharged non-polar spherical solute particle is being gradually charged. Realization: Geiger (1981) Lennard-Jones ion in ST2 water Lynden-Bell & Rasaiah (1997) Lennard-Jones ion in SPC/E water

  3. Acknowledgments • Research support: • Division of Chemical Sciences, Office of Basic Energy Sciences, U.S. Department of Energy • Chemical and Thermal Systems and NANO programs of the National Science Foundation • ORNL Chemical Technology Division • ORNL Chemical and Analytical Sciences Division • Center for Computational Sciences, ORNL • National Energy Research Supercomputing Center, Lawrence Berkeley Laboratory, Berkeley, CA • Cray Research, Eagan, MN • Collaborators: • Shengting Cui , Hank Cochran, Phil LoCascio • Sunil Gupta, Jonathan Moore, Sumeet Salaniwal

  4. Theory, Modeling and Simulation • Nanotechnology Research Directions: IWGN Workshop Report - Vision for Nanotechnology Research and Development in the Next Decade • Edited by M.C. Roco, S. Williams, P. Alivisatos • Published by Kluwer (February, 2000) on behalf of • National Science and Technology Council (NSTC) • Committee on Technology (CT) • The Interagency Working Group on Nanoscience, Engineering and Technology (IWGN)

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