Laboratory for Aero & Hydrodynamics, Delft University of Technology, Leeghwaterstraat 21, 2628 CA Delft, The Netherlands.
J Chem Phys. 2012 Apr 7;136(13):134104. doi: 10.1063/1.3697977.
The viscosity-temperature relation is determined for the water models SPC/E, TIP4P, TIP4P/Ew, and TIP4P/2005 by considering Poiseuille flow inside a nano-channel using molecular dynamics. The viscosity is determined by fitting the resulting velocity profile (away from the walls) to the continuum solution for a Newtonian fluid and then compared to experimental values. The results show that the TIP4P/2005 model gives the best prediction of the viscosity for the complete range of temperatures for liquid water, and thus it is the preferred water model of these considered here for simulations where the magnitude of viscosity is crucial. On the other hand, with the TIP4P model, the viscosity is severely underpredicted, and overall the model performed worst, whereas the SPC/E and TIP4P/Ew models perform moderately.
通过在纳米通道内使用分子动力学模拟泊肃叶流,确定了 SPC/E、TIP4P、TIP4P/Ew 和 TIP4P/2005 水模型的黏度-温度关系。通过将得到的速度分布(远离壁面)拟合到牛顿流体的连续体解,并将其与实验值进行比较,确定了黏度。结果表明,TIP4P/2005 模型在液态水的整个温度范围内对黏度的预测最佳,因此在黏度大小至关重要的模拟中,它是这里考虑的首选水模型。另一方面,TIP4P 模型严重低估了黏度,整体表现最差,而 SPC/E 和 TIP4P/Ew 模型表现中等。