Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory

Physics – Chemical Physics

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

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.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-119274

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.