Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory

Details Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory

1997-06-19

arxiv.org/abs/physics/9706028v3

Physics

Chemical Physics

Five pages (LaTeX) and four figures. Thirteenth Symposium on Thermophysical Properties, NIST, Boulder, CO USA, June 22 - 27, 1

Scientific paper

Reported here are theoretical calculations on the triflic acid and water, establishing molecular scale information necessary to modeling of the structure, thermodynamics, and ionic transport of Nafion membranes. To characterize side chain flexibility and accessibility of the acid proton, free energies for rotation of both carbon-sulfur and sulfur-oxygen (hydroxyl) bonds are presented. The energetic barrier to rotation of the acid proton away from the sulfonic acid oxygen plane is substantially flattened, with barrier less than one kcal/mol, by electrostatic solvation. The activation free energy for acid-water proton interchange is about 4.7 kcal/mol.

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