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@article{ISI:000266247600008, |
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Abstract = {{Temperature dependence of viscosity of butyl-3-methylimidazolium |
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hexafluorophosphate is investigated by non-equilibrium molecular |
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dynamics simulations with cosine-modulated force in the temperature |
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range from 360 to 480K. It is shown that this method is able to |
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correctly predict the shear viscosity. The simulation setting and |
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choice of the force field are discussed in detail. The all-atom force |
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field exhibits a bad convergence and the shear viscosity is |
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overestimated, while the simple united atom model predicts the kinetics |
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very well. The results are compared with the equilibrium molecular |
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dynamics simulations. The relationship between the diffusion |
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coefficient and viscosity is examined by means of the hydrodynamic |
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radii calculated from the Stokes-Einstein equation and the solvation |
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properties are discussed.}}, |
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Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, |
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Affiliation = {{Kolafa, J (Reprint Author), Prague Inst Chem Technol, Dept Phys Chem, CR-16628 Prague, Czech Republic. {[}Picalek, Jan; Kolafa, Jiri] Prague Inst Chem Technol, Dept Phys Chem, CR-16628 Prague, Czech Republic.}}, |
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Author = {Picalek, Jan and Kolafa, Jiri}, |
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Author-Email = {{jiri.kolafa@vscht.cz}}, |
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Date-Added = {2010-04-16 13:19:12 -0400}, |
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Date-Modified = {2010-04-16 13:19:12 -0400}, |
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Doc-Delivery-Number = {{448FD}}, |
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Doi = {{10.1080/08927020802680703}}, |
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Funding-Acknowledgement = {{Czech Science Foundation {[}203/07/1006]; Czech Ministry of Education {[}LC512]}}, |
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Funding-Text = {{We gratefully acknowledge a support from the Czech Science Foundation (project 203/07/1006) and the computing facilities from the Czech Ministry of Education (Center for Biomolecules and Complex Molecular Systems, project LC512).}}, |
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Issn = {{0892-7022}}, |
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Journal = {{MOLECULAR SIMULATION}}, |
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Journal-Iso = {{Mol. Simul.}}, |
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Keywords = {{room temperature ionic liquids; viscosity; non-equilibrium molecular dynamics; solvation; imidazolium}}, |
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Keywords-Plus = {{1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; PHYSICOCHEMICAL PROPERTIES; COMPUTER-SIMULATION; PHYSICAL-PROPERTIES; IMIDAZOLIUM CATION; FORCE-FIELD; AB-INITIO; TEMPERATURE; CHLORIDE; CONDUCTIVITY}}, |
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Language = {{English}}, |
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Number = {{8}}, |
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Number-Of-Cited-References = {{50}}, |
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Pages = {{685-690}}, |
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Publisher = {{TAYLOR \& FRANCIS LTD}}, |
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Subject-Category = {{Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}}, |
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Times-Cited = {{2}}, |
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Title = {{Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation}}, |
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Type = {{Article}}, |
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Unique-Id = {{ISI:000266247600008}}, |
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Volume = {{35}}, |
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Year = {{2009}}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1080/08927020802680703%7D}} |
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@article{Vasquez:2004fk, |
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Abstract = {A method for fast calculation of viscosity from molecular dynamics simulation is revisited. The method consists of using a steady-state periodic perturbation. A methodology to choose the amplitude of the external perturbation, which is one of the major practical issues in the original technique of Gosling et al. {$[$}Mol. Phys. 26: 1475 (1973){$]$} is proposed. The amplitude of the perturbation required for fast caculations and the viscosity values for wide ranges of temperature and density of the Lennard-Jones (LJ) model fluid are reported. The viscosity results are in agreement with recent LJ viscosity calculations. Additionally, the simulations demonstrate that the proposed approach is suitable to efficiently generate viscosity data of good quality.}, |
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Author = {Vasquez, V. R. and Macedo, E. A. and Zabaloy, M. S.}, |
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Date = {2004/11/02/}, |
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Date-Added = {2010-04-16 13:18:48 -0400}, |
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Date-Modified = {2010-04-16 13:18:48 -0400}, |
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Day = {02}, |
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Journal = {International Journal of Thermophysics}, |
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M3 = {10.1007/s10765-004-7736-3}, |
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Month = {11}, |
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Number = {6}, |
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Pages = {1799--1818}, |
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Title = {Lennard-Jones Viscosities in Wide Ranges of Temperature and Density: Fast Calculations Using a Steady--State Periodic Perturbation Method}, |
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Ty = {JOUR}, |
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Url = {http://dx.doi.org/10.1007/s10765-004-7736-3}, |
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Volume = {25}, |
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Year = {2004}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10765-004-7736-3}} |
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@article{hess:209, |
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Author = {Berk Hess}, |
