Abstract
Non-equilibrium molecular dynamic (NEMD) simulation was carried out to calculate the shear viscosities based on the periodic perturbation method. Six binary systems composed of polyethylene glycol monolaurate (PEGML) in aliphatic alcohols were studied, namely PEGML with methanol, ethanol, 2-propanol, 2-butanol, tert-butanol, and 1-pentanol, respectively. The simulated systems were subjected to an external shear-stress acceleration field which induces a velocity gradient of the liquid, and the shear viscosity was further determined from the resulting velocity. Different values of shear-stress acceleration in the range of (0.005 to 0.08) nm ps2 were used to perform an independent simulation. The viscosity was further calculated for each of shear-stress acceleration rate and then extrapolated to obtain the zero-shear rate viscosity. It is found that the shear viscosity follows the order of PEGML + tert-butanol > PEGML + 1-pentanol > PEGML + 2-butanol > PEGML + 2-propanol > PEGML + ethanol > PEGML + methanol, respectively.
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