Electronic Structure Methods and Solution Chemistry
T-12 contributes to Los Alamos efforts in materials and
environmental sciences by developing and applying computational
methods for treating solution chemistry, the electronic structure of
molecules in solutions. These problems have been pursued by
implementing physical dielectric solvation models that can be
conveniently coupled to modern electronic structure techniques. These
combined electronic structure plus solvation models have been tested
and upgrade paths to more detailed theoretical calculations have been
identified. Recent work has treated deprotonation (hydrolysis) of
monosilicic acid, trifluoromethane sulfonic acid, and hexaaquo ferric
ions in aqueous solution. T12-ers can check-out a
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.
- ``Chemistry
and metal ions in water: Calculations and `quasi-chemical
theories' of solution chemistry.'' Workshop ``Environmental
redox: Fundamental aspects of electron and atom transfer in
solution," PNNL, 21-22 September 1998.
- ``How
to use standard electronic structure tools for the theory of liquids:
Quasi-chemical theories of associated liquids.'' Sanibel
Symposium, 27 February - 5 March, 1999.
- ``Hydration
of triflic acid: computational studies and implications
.'' 217th ACS Meeting, Anaheim, 24 March 1999.
- ``How
to use standard electronic structure tools for the theory of liquids:
Quasi-chemical theories of associated liquids.'' First PET-CCM
Workshop on Emerging Methods in Computational Chemistry and
Materials Science, Aberbeen, 29-30 April, 1999. [These slides
are almost identical to those for the Sanibel Symposium two items
above.]
- ``Theoretical
Studies of Actinyl Crown Complexes in Solution,''
Richard L. Martin, P. Jeffrey Hay, Georg Schreckenbach, and Lawrence
R. Pratt, Theoretical Division Self-Assessment Special Feature, May
1999.
- ``Hydration
Number of Li+ in Liquid Water,'' Susan B. Rempe,
Lawrence R. Pratt, Gerhard Hummer, Joel D. Kress, Richard L. Martin,
and Antonio Redondo, Workshop on Treatment of Electrostatic
Interactions in Computer Simulation of Condensed Media, Santa Fe, June
1999.
- ``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:
- G. J. Tawa and L. R. Pratt in Structure and reactivity in
aqueous solution: Characterization of chemical and biological
systems, ACS SYMPOSIUM SERIES 568, edited by C. J. Cramer and D.
G. Truhlar (American Chemical Society, Washington DC, 1994), pp.
60-70: `` Tests of
dielectric model descriptions of chemical charge displacements in
water''
- G. J. Tawa and L. R. Pratt, J. Am. Chem. Soc. 117,
1625(1995): ``
Theoretical calculation of the water ion product Kw .''
- S. A. Corcelli, J. D. Kress, L. R. Pratt, and G. J. Tawa,
Pacific Symposium on Biocomputing `96, edited by L. Hunter and
T. E. Klein (World Scientific, Singapore, 1995), 142. `` Mixed direct-iterative
methods for boundary integral formulations of continuum dielectric
solvation models .''
- G. J. Tawa, R. L. Martin, L. R. Pratt, and R. V. Russo, J.
Phys. Chem. 100, 1515 (1996): ``Solvation Free Energy
Calculations Using a Continuum Dielectric Model for the Solvent and
Gradient Corrected Density Functional Theory for the Solute.''
- L. R. Pratt, G. J. Tawa, G. Hummer, A. E. García, and S.
A. Corcelli, Int. J. Quant. Chem. 64, 121 (1997) `` Boundary integral
methods for the Poisson equation of continuum dielectric solvation
models .''
- S. J. Paddison, L. R. Pratt, T. Zawodzinski, and D. W. Reagor,
LA-UR-97-1688, ``
Molecular modeling of trifluoromethanesulfonic acid for solvation
theory.''
- R. L. Martin, P. J. Hay, and L. R. Pratt, J.
Phys. Chem. A 102, 3565 (1998) `` Hydrolysis of ferric
ion in water and conformational equilibrium.''
- 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.''
- S. J. Paddison, L. R. Pratt, and T. A. Zawodzinski, Jr., in
Proton Conducting Membrane Fuel Cells II, S. Gottesfeld and T. F.
Fuller, Editors, PV 98-27, Electrochemical Society Proceedings Series,
pp 99-105: ``
Theoretical structures of triflic acid-water clusters and the
molecular mechanism of proton dissociation."
- S. J. Paddison, L. R. Pratt, and T. A. Zawodzinski, Jr., J.
New Materials Electrochem. Sys. 2, 183(1999):
``Conformations of
Perfluoroether Sulfonic Acid Side Chains for the Modeling of
Nafion.''
- 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.''
- 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 and L. R. Pratt, LA-UR-00-2309: ``The Hydration of
Na+ in Liquid Water.''
People in T-12 working on this project include:
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