Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (17): 1673-1680.
WANG Ling, CHENG Tao, LI Feng, DAI Jian-Xing, SUN Huai
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.
guanidinium-based ionic liquids,
periodic perturbation method
WANG Ling, CHENG Tao, LI Feng, DAI Jian-Xing, SUN Huai. Shear Viscosity Calculation of Novel Guanidinium-Based Ionic Liquids[J]. Acta Chimica Sinica, 2010, 68(17): 1673-1680.
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