Pair entropy and universal viscosity scaling for molecular systems via molecular dynamics simulations

Kinematic Viscosity Prediction of Polyalkylene Glycol in a Deep-Sea Environment from Molecular Dynamics

“…Figure shows the computed and measured viscosities of PAG 75-130 W at 1 atm and temperature from 293.15 to 373.15 K. As can be seen, the fitted zero-shear viscosity is more than the measured viscosity, which is the same as other results in the literature, , where viscosity was calculated using the OPLS-AA force field. When the temperature is 353.15 K, the highest relative error was 26.74%.…”

“…The equilibrium molecular dynamics (EMD) method is also used to calculate viscosity. In EMD simulation, the decay of near equilibrium pressure fluctuations was measured, , and the Green–Kubo − formula was used to obtain the shear viscosity in which the viscosity can be obtained by integrating the shear stress autocorrelation function (SACF) η = V 3 k B T ∫ 0 ∞ ⟨ P α β ( 0 ) · P α β ( t ) ⟩ normald t where, V is the system volume, k B is the Boltzmann constant, T is temperature, P αβ is the element of the stress tensor αβ. ⟨ P αβ (0)· P αβ (t)⟩ denotes the shear stress autocorrelation function.…”

Study on the interaction mechanism of whey protein isolate with phosphatidylcholine: By multispectral methods and molecular docking

“…The spectrum of intermolecular forces encompasses hydrogen bonds, van der Waals forces, hydrophobic effects, electrostatic interactions, pi–pi stacking, and salt bridges, with Nikitiuk et al. (2022) providing a comprehensive overview. Molecular docking, as outlined by Kalhori et al.…”