I&EC 34 |
| Recent progresses in the development of the force fields and molecular dynamics (MD) simulation on the properties for imidazolium based ionic liquids (ILs) are reported. 1. An all-atom(AA) force field for the 1-alkyl-3-methyl-imidazolium cation family was developed. Several properties simulated by MD are in better agreement than those reported from other simulations. In addition, thermodynamic properties of the mixture of [bmim][BF4] (1) + acetonitrile (2) were simulated. 2. A novel united-atom force field (UA) was proposed for the imidazolium based ionic liquids by the introduction of a coarse-grained method. The UA force field proposed provides a useful tool with good accuracy and much less computational intensity in future molecular design of ionic liquids. 3. The solubilities of several gases in ILs were simulated by the Widom test-particle insertion method. It is advisable to use [Tf2N]– based ILs or those with long alkyl chain for absorption of gases. |
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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 |