**Shear Viscosity Computed from the Finite-Size Effects of Self-
Diffusivity in Equilibrium Molecular Dynamics**

SH Jamali and R Hartkamp and C Bardas and J Sohl and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5959-5968 (2018).

DOI: 10.1021/acs.jctc.8b00625

A method is proposed for calculating the shear viscosity of a liquid
from finite-size effects of self-diffusion coefficients in Molecular
Dynamics simulations. This method uses the difference in the self-
diffusivities, computed from at least two system sizes, and an analytic
equation to calculate the shear viscosity. To enable the efficient use
of this method, a set of guidelines is developed. The most efficient
number of system sizes is two and the large system is at least four
times the small system. The number of independent simulations for each
system size should be assigned in such a way that 50%-70% of the total
computational resources are allocated to the large system. We verified
the method for 250 binary and 26 ternary Lennard-Jones systems, pure
water, and an ionic liquid (**Bmim****Tf2N**). The computed shear
viscosities are in good agreement with viscosities obtained from
equilibrium Molecular Dynamics simulations for all liquid systems far
from the critical point. Our results indicate that the proposed method
is suitable for multicomponent mixtures and highly viscous liquids. This
may enable the systematic screening of the viscosities of ionic liquids
and deep eutectic solvents. available

Return to Publications page