Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (17): 1673-1680.     Next Articles

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  1. (上海交通大学化学化工学院 上海 200240)
  • 收稿日期:2010-03-25 修回日期:2010-04-15 出版日期:2010-09-14 发布日期:2010-05-10
  • 通讯作者: 王玲
  • 基金资助:


Shear Viscosity Calculation of Novel Guanidinium-Based Ionic Liquids

WANG Ling, CHENG Tao, LI Feng, DAI Jian-Xing, SUN Huai   

  1. (School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240)
  • Received:2010-03-25 Revised:2010-04-15 Online:2010-09-14 Published:2010-05-10
  • Contact: Ling Wang

Shear viscosities were computed for nine novel [guanidinium][Tf2N] ionic liquids by using non-equilibrium molecular dynamics (MD) (periodic perturbation method) method. The impact of simulation box sizes, steady-state velocity profiles and force field quality on calculated viscosity values are discussed. The simulations quantitatively capture the temperature and molecule-size dependence of viscosities. The calculated viscosities using extrapolation protocol are in good agreement with experimental data. The relative errors are within 12% at 353 K.

Key words: guanidinium-based ionic liquids, shear viscosity, non-equilibrium MD, periodic perturbation method