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@article{ISI:000246190100032, |
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Abstract = {{Atomistic simulations are conducted to examine the dependence of the |
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viscosity of 1-ethyl-3-methylimidazolium |
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bis(trifluoromethanesulfonyl)imide on temperature and water content. A |
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nonequilibrium molecular dynamics procedure is utilized along with an |
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established fixed charge force field. It is found that the simulations |
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quantitatively capture the temperature dependence of the viscosity as |
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well as the drop in viscosity that occurs with increasing water |
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content. Using mixture viscosity models, we show that the relative drop |
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in viscosity with water content is actually less than that that would |
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be predicted for an ideal system. This finding is at odds with the |
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popular notion that small amounts of water cause an unusually large |
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drop in the viscosity of ionic liquids. The simulations suggest that, |
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due to preferential association of water with anions and the formation |
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of water clusters, the excess molar volume is negative. This means that |
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dissolved water is actually less effective at lowering the viscosity of |
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these mixtures when compared to a solute obeying ideal mixing behavior. |
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The use of a nonequilibrium simulation technique enables diffusive |
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behavior to be observed on the time scale of the simulations, and |
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standard equilibrium molecular dynamics resulted in sub-diffusive |
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behavior even over 2 ns of simulation time.}}, |
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Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, |
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Affiliation = {{Maginn, EJ (Reprint Author), Univ Notre Dame, Dept Chem \& Biomol Engn, 182 Fitzpatrick Hall, Notre Dame, IN 46556 USA. Univ Notre Dame, Dept Chem \& Biomol Engn, Notre Dame, IN 46556 USA.}}, |
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Author = {Kelkar, Manish S. and Maginn, Edward J.}, |
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Author-Email = {{ed@nd.edu}}, |
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Date-Added = {2009-09-29 17:07:17 -0400}, |
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Date-Modified = {2009-09-29 17:07:17 -0400}, |
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Doc-Delivery-Number = {{163VA}}, |
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Doi = {{10.1021/jp0686893}}, |
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Issn = {{1520-6106}}, |
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Journal = {{JOURNAL OF PHYSICAL CHEMISTRY B}}, |
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Journal-Iso = {{J. Phys. Chem. B}}, |
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Keywords-Plus = {{MOLECULAR-DYNAMICS SIMULATION; MOMENTUM IMPULSE RELAXATION; FORCE-FIELD; TRANSPORT-PROPERTIES; PHYSICAL-PROPERTIES; SIMPLE FLUID; CHLORIDE; MODEL; SALTS; ARCHITECTURE}}, |
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Language = {{English}}, |
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Month = {{MAY 10}}, |
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Number = {{18}}, |
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Number-Of-Cited-References = {{57}}, |
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Pages = {{4867-4876}}, |
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Publisher = {{AMER CHEMICAL SOC}}, |
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Subject-Category = {{Chemistry, Physical}}, |
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Times-Cited = {{35}}, |
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Title = {{Effect of temperature and water content on the shear viscosity of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide as studied by atomistic simulations}}, |
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Type = {{Article}}, |
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Unique-Id = {{ISI:000246190100032}}, |
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Volume = {{111}}, |
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Year = {{2007}}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0686893%7D}} |
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@article{MullerPlathe:1997xw, |
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Abstract = {A nonequilibrium molecular dynamics method for calculating the thermal conductivity is presented. It reverses the usual cause and effect picture. The ''effect,'' the heat flux, is imposed on the system and the ''cause,'' the temperature gradient is obtained from the simulation. Besides being very simple to implement, the scheme offers several advantages such as compatibility with periodic boundary conditions, conservation of total energy and total linear momentum, and the sampling of a rapidly converging quantity (temperature gradient) rather than a slowly converging one (heat flux). The scheme is tested on the Lennard-Jones fluid. (C) 1997 American Institute of Physics.}, |
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Address = {WOODBURY}, |
