Unraveling the pressure-viscosity behavior and shear thinning in glycerol using atomic scale molecular dynamics simulations

• DOI: 10.1016/j.molliq.2023.122990
• Publication Date: 2023-09-07T09:53:01Z
• Authors: V. Fadaei Naeini; M. Björling; J.A. Larsson; R. Larsson
• Keywords: Shear thinning; Reduced viscosity

In order to increase the usage and explore new applications of glycerol as a replacement for fossil-based lubricants its properties needs be known at fundamental level. this study, viscosity pure high pressures strain rates has been investigated using molecular dynamics (MD) simulations, utilizing both Green-Kubo (GK) formalism SLLOD algorithm. Although acquired by GK method is in agreement with corresponding experimental values low pressure, significant distinction was identified between obtained higher (P > 0.5 GPa). This results clear difference viscosity-pressure coefficient attained value. The non-equilibrium MD (NEMD) platform exploited take into account simultaneous effects rate pressure on viscosity. As result, pressure-viscosity algorithm approaches By combining outputs (γ̇ < 104 s−1) 105 s−1), evolutions were ultimately achieved. Implementing computational depicts shear thinning process wide range rates.