Theoretical Chemistry in the Gomez Research Group
at Mount Holyoke College

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Proton Transfer in Solution

Proton transfer is central to acid/base chemistry, plays an important role in biological systems, and is central to proton conduction materials with potential for fuel cell use including polymers like Nafion. Due to the light mass of the proton, quantum mechanics plays an important role in proton transfer in water at room temperature. There are several techniques for including quantum effects in proton transfer. We use accurate, compact wave functions for species like the Zundel cation that occur frequently in many systems and incorporate them into simulatons of the larger system. This project consists of three phases. The first involves identifying the most relevant quantum subsystems; the second involves finding compact vibrational wave functions for these important subsystems; the third involves using those wave functions within larger system simulations.

Publications:

• M. A. Gomez and P. Peart*, "Including quantum subsystem character within classical equilibrium simulations," J. Chem. Phys. 125, 034105 (2006).
• D. Asthagiri, L. R. Pratt, J. D. Kress, and M. A. Gomez, "Hydration and mobility of HO^-," PNAS 101, 7229 (2004).
• D. Ashthagari, L. R. Pratt, J. D. Kress, and M. A. Gomez, "The hydration state of HO^-," Chemical Physics Letters 380, 530 (2003).
• P. Grabowski*, D. Riccardi*, M. A. Gomez, D. Asthagiri, and L. R. Pratt, "Quasi-chemical theory and the standard free energy of H⁺ (aq)," J. Phys. Chem. A. 106,9145 (2002).
• L. R. Pratt, R. A. LaViolette, M. A. Gomez, and M. E. Gentile*, "Quasi-chemical Theory for the Statistical Thermodynamics of the Hard Sphere Fluid," J. Phys. Chem. B. 105, 11662 (2001).

Student Presentations

• Laura Fernandez*, Lindiwe Ndebele*, Josue Lopez*, and Maria A. Gomez, "Isotope selectivity of Adsorbents," 234rth ACS National Meeting, Boston, MA 2007
• Josue Lopez*, Laura Fernandez*, Lindiwe Ndebele*, and Maria A. Gomez, "Strategic Removal of Tritium: Which membrane best captures T+ or OT-?", Project SEED poster session, 234rth ACS National Meeting, Boston, MA 2007.
• Josue Lopez*, Laura E. Fernandez*, Lindiwe C. Ndebele*, and Maria A. Gomez, "Strategic Removal of Triton and Tritium Oxide from Tritiated Water" MERCURY 2007
• Laura E. Fernandez*, Lindiwe C. Ndebele*, Josue Lopez*, and Maria A. Gomez, "Removing Tritium from Nuclear Cooling Water: Quasi-chemical Theory of Hydroxide and Tritium Oxide," MERCURY 2007
• Patricia Peart* and Maria Gomez, "Treating proton transfer within larger systems quantum mechanically," Physical Chemistry Posters, The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005
• Cristina Ghenoiu* and M. A. Gomez, "Generating Ground and Excited Vibrational Energies for H₃O⁺ Using Correlation Function Monte Carlo," MERCURY 2004.
• Navin Rajagopalan*, Laurel Pegram*, and Maria A. Gomez, "Proton Conduction in Nafion Perfluorosulfonate Membranes: Quasi-chemical theory and molecular dynamics," MERCURY 2002.
• Mary Gentile*, Maria A. Gomez, and L. R. Pratt, "A hard sphere default model for information theory," American Physical Society, Annual March Meeting, March 12 - 16, 2001 Washington State Convention Center Seattle, Washington Meeting .
• Paul Grabowski*, Demian Riccardi*, Maria A. Gomez, and L. R. Pratt, "Calculation of the Solvation Free Energy of a Proton in Water" American Physical Society, Annual March Meeting, March 12 - 16, 2001 Washington State Convention Center Seattle, Washington Meeting .
• Jill Orans*, Thomas Baribaoult*, and Maria A. Gomez, "Proton Transfer in Macrobicyclic Amines", American Physical Society, Annual March Meeting, March 12 - 16, 2001 Washington State Convention Center Seattle, Washington Meeting