I&EC 38 |
| A description of the energetic, solvation structure and diffusion of acidic protons in ionic liquids is important for acid-based chemistry in ILs, and for the design of new proton-conducting materials. In this work we discuss the results of adding a molecule of HCl to dimethyl-imidazolium chloride. Ab-initio molecular dynamics simulations show that the acidic proton exists as a symmetric, linear [ClHCl-] species. Details of the solvation structure around this ion are given. The proton transport mechanism is investigated by applying a force along the asymmetric stretch coordinate until the ion breaks. This results in the exchange of one of the Cl atoms with a neighbouring chloride belonging to the solvent to form a new [ClHCl-] molecule. Such a process results in an effective hopping of the hydrogen atom. The reaction mechanism is discussed in terms of the structure of the reacting species and their solvation shells. An estimation of the associated free energy change is provided. |
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Ionic Liquids: Not Just Solvents Anymore OR Ionic Liquids: Parallel Futures (Sponsored by Green Chemistry and Engineering, Separation Science and Technology and Novel Chemistry with Industrial Applications Sub-Divisions)
1:30 PM-5:45 PM, Sunday, 26 March 2006 Georgia World Congress Center -- B314, Oral
Division of Industrial and Engineering Chemistry |