Shear Viscosity of the Ionic Liquid 1-n-Butyl 3-Methylimidazolium Hexafluorophosphate [bmim][PF6] Computed by Reverse Nonequilibrium Molecular Dynamics
作者： Wei Zhao , Frédéric Leroy , Sundaram Balasubramanian , Florian Müller-Plathe
DOI: 10.1021/JP8017869
关键词:
摘要: Reverse nonequilibrium molecular dynamics and equilibrium simulations were carried out to compute the shear viscosity of pure ionic liquid system [bmim][PF6] at 300 K. The two methods yielded consistent results which also compared experiments. showed that reverse (RNEMD) methodology can successfully be applied computation highly viscous liquids. Moreover, this study provides a validation atomistic force-field developed by Bhargava Balasubramanian ( J. Chem. Phys. 2007, 127, 114510) for dynamic properties.
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sci-hub.se 参考文章(44)
Robin D Rogers, Kenneth R Seddon, Ionic Liquids--Solvents of the Future? Science. ,vol. 302, pp. 792- 793 ,(2003) , 10.1126/SCIENCE.1090313
R. M. Lynden-Bell, M. Del Pópolo, Simulation of the surface structure of butylmethylimidazolium ionic liquids. Physical Chemistry Chemical Physics. ,vol. 8, pp. 949- 954 ,(2006) , 10.1039/B514848K
Konstantin B. Tarmyshov, Florian Müller-Plathe, Parallelizing a Molecular Dynamics Algorithm on a Multiprocessor Workstation Using OpenMP Journal of Chemical Information and Modeling. ,vol. 45, pp. 1943- 1952 ,(2005) , 10.1021/CI050126L
Hermann Weingärtner, The Static Dielectric Constant of Ionic Liquids Zeitschrift für Physikalische Chemie. ,vol. 220, pp. 1395- 1405 ,(2006) , 10.1524/ZPCH.2006.220.10.1395
Carlos Rey-Castro, Lourdes F. Vega, Transport properties of the ionic liquid 1-ethyl-3-methylimidazolium chloride from equilibrium molecular dynamics simulation. The effect of temperature Journal of Physical Chemistry B. ,vol. 110, pp. 14426- 14435 ,(2006) , 10.1021/JP062885S
José N Canongia Lopes, Johnny Deschamps, Agílio AH Pádua, None, Modeling Ionic Liquids Using a Systematic All-Atom Force Field Journal of Physical Chemistry B. ,vol. 108, pp. 11250- 11250 ,(2004) , 10.1021/JP0362133
Manish S. Kelkar, Edward J. Maginn, 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. Journal of Physical Chemistry B. ,vol. 111, pp. 4867- 4876 ,(2007) , 10.1021/JP0686893
Sheila N. Baker, Gary A. Baker, Maureen A. Kane, Frank V. Bright, The Cybotactic Region Surrounding Fluorescent Probes Dissolved in 1-Butyl-3-methylimidazolium Hexafluorophosphate: Effects of Temperature and Added Carbon Dioxide Journal of Physical Chemistry B. ,vol. 105, pp. 9663- 9668 ,(2001) , 10.1021/JP0103528
Cesar Cadena, Qi Zhao, Randall Q. Snurr, Edward J. Maginn, Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids. Journal of Physical Chemistry B. ,vol. 110, pp. 2821- 2832 ,(2006) , 10.1021/JP056235K
Karl P Travis, Debra J Searles, Denis J Evans, None, Strain rate dependent properties of a simple fluid Molecular Physics. ,vol. 95, pp. 195- 202 ,(1998) , 10.1080/00268979809483151