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Dynamics in a room-temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride
The transport properties and solvation dynamics of model 1,3-dialkylimidazolium chloride melt at 425 K is studied using molecular-dynamics simulations. Long trajectories of a large system have been generated and quantities such as the self-diffusion coefficient of ions, shear viscosity, and ionic co...
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Published in: | The Journal of chemical physics 2005-10, Vol.123 (14), p.144505-144505-8 |
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Main Authors: | , |
Format: | Article |
Language: | English |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | The transport properties and solvation dynamics of model 1,3-dialkylimidazolium chloride melt at
425
K
is studied using molecular-dynamics simulations. Long trajectories of a large system have been generated and quantities such as the self-diffusion coefficient of ions, shear viscosity, and ionic conductivity have been calculated. Interestingly, the diffusion of the heavier cation is found to be faster than the anion, in agreement with experiment. The interaction model is found to predict a higher viscosity and lower electrical conductivity compared to experimental estimates. Analysis of the latter calculations points to correlated ion motions in this melt. The solvation time correlation function for dipolar and ionic probes studied using equilibrium simulations exhibits three time components, which include an ultrafast (subpicosecond) part as well as one with a time constant of around
150
ps
. The ultrafast solvent relaxation is ascribed to the rattling of anions in their cage, while the slow component could be related to the reorientation of the cations as well as to ion diffusion. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.2041487 |