The liquids are the phase of matter most utilized in chemical synthesis and common also to analytical and environmental chemistry. The combination of high disorder and density make the behavior of liquids a challenge to theoretical chemists. Statistical mechanics and the theory of liquids underlie many of the theoretical projects in T-12 and Los Alamos. Some examples are solution chemistry, solvation and structural biology, and Monte Carlo simulation methods. One current project studies ion transport in membrane channels. Another current project is the study of solvation and ionic transport in polymer electrolyte membranes, a collaboration between T-12 staff member Lawrence Pratt and MST-11 (Electronics and Electrochemistry) staff member Thomas Zawodzinski .

This shows the diffusion of ion concentrations through a solution interface for a dilute aqueous solution of 1-1 salt to times of several µ s.

The viewgraphs (as pdf files) for some recent presentations follow. This permits the audience access to the slides before the talk and probably not all the slides would be shown.

• `` Molecular theory of hydrophobic effects. '' [LANL, T-Division internal report]
• `` An Information Theory of Hydrophobic Effects'' [APS meeting, March 1998 in the session ``Understanding the hydrophobic effect and its role in protein folding'']
• `` Hydration and Quasi-Chemical Theories of Associated Liquids'' for the CECAM workshop (May 1998)``Implicit solvent models for biomolecular simulations''
• ``Theories of Hydrophobic Effects and the Description of Free Volume in Complex Liquids'' for the NATO-ASI School on Liquid State Theory (July 1998).
• ``Quasi-Chemical Theory (of Stat-Mech) and Associated Liquids'' Chemistry Department, Rutgers University (October 1999)
• ``Progress in the Molecular Theory of Aqueous Solutions. Quasi-Chemical Approach '' Chemistry Department, Purdue University (March 2000)
• ``Quasi-Chemical Theory of Aqueous Solutions'' ACS Symposium on Computational Chemistry, Idaho Fall (June 2000)
• ``Ion Hydration Studies Aimed at Ion Channel Selectrivity'' Theoretical Division Self-Assessment (April 2000)

Some Research Papers:

• L. R. Pratt, Hydrophobic Effects, in The Encyclopedia of Computational Chemistry, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schriener, P. R.; John Wiley & Sons, Chichester, 1998.
• L. R. Pratt and R. A. LaViolette, Molec. Phys. 94, 909(1998), `` Quasi-chemical Theories of Associated Liquids.''
• G. Hummer, L. R. Pratt and A. E. García, J. Phys. Chem. A 102, 7885(1998), `` Molecular theories and simulation of ions and polar molecules in water.''
• L. R. Pratt, S. Garde, and G. Hummer, LA-UR-98-2712, proceedings of the NATO Advanced Study Institute New Approaches to Old and New Problems in Liquid State Theory: Inhomogeneous and Phase Separation in Simple, Complex and Quantum Fluids: ``Theories of Hydrophobic Effects and the Description of Free Volume in Complex Liquids.''
• G. Hummer, S. Garde, A. E. García, M. E. Paulaitis, and L. R. Pratt, J. Phys. Chem. B 102, 10469 (1998), ``Hydrophobic Effects on a Molecular Scale.''
• M. A. Gomez, L. R. Pratt, G. Hummer, and S. Garde: J. Phys. Chem. B 103, 3520(1999), ``Molecular Realism in Default Models for Information Theories of Hydrophobic Effects.''
• L. R. Pratt and S. B. Rempe, Simulation and Theory of Electrostatic Interactions in Solution, AIP Conference Proceedings 492, (1999), eds. L. R. Pratt and G. Hummer, pp 172-201: ``Quasi-Chemical Theory and Implicit Solvent Models for Simulations.''
• G. Hummer, L. R. Pratt, A. E. García, and M. Neumann, Simulation and Theory of Electrostatic Interactions in Solution, AIP Conference Proceedings 492, (1999), eds. L. R. Pratt and G. Hummer, pp 84-103: ``Treatment of Electrostatic Interactions in Computer Simulations and Calculation of Thermodynamic Properties such as Free Energies and Pressures.''
• S. B. Rempe, L. R. Pratt, G. Hummer, J. D. Kress, R. L. Martin, and A. Redondo, J. Am. Chem. Soc. 122, 966-967 (2000): ``The Hydration of Li+ in Liquid Water.''
• G. Hummer, S. Garde, A. E. García, and L. R. Pratt, Chem. Phys. 258, 349-370(2000): ``New Perspectives on Hydrophobic Effects.''
• S. B. Rempe and L. R. Pratt, Fluid Phase Equilibrium (in press, 2001),LA-UR-00-2309: ``The Hydration of Na+ in Liquid Water.''
• L. R. Pratt, R. A. LaViolette, M. A. Gomez, and M. E. Gentile, LA-UR-00-2309: ``Quasi-chemical Theory for the Statistical Thermodynamics of the Hard Sphere Fluid.''