| The Hydration And Proton Dissociation In The Interaction Between Fluorocarbon-Based Phosphonic Acid And Water Clusters | ||
| Qin Liu, Materials Science & Engineering, University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112, Oleg Borodin, Materials Science and Engineering, University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112 and Grant D. Smith, Materials Science and Engineering, University of Utah, 122 S. Central Campus Drive, Rm. 304, Salt Lake City, UT 84112 Here we present a theoretical study on the hydration and proton dissociation process in the interaction between CF3PO(OH)2 and water molecules. The hydration shell formation of CF3PO(OH)2 in complexes comprising n water molecules (n=6~12 for two CF3PO(OH)2 molecules ) were studied using ab initio DFT methods . The starting configurations for the geometry optimizations were chosen from the most favorable positions. Further proton dissociation processes were observed when additional water molecules were added to the water clusters. The energy changes of the interactive system were also studied when hydronium and zundel ion forms during the proton transfer process. This study may help us understand the proton conduction process of the fluorocarbon-based polymers in low humidity conditions. Extended Abstract Status: Not Uploaded | ||