Nature of intrinsic uncertainties in equilibrium molecular dynamics estimation of shear viscosity for simple and complex fluids.

  title={Nature of intrinsic uncertainties in equilibrium molecular dynamics estimation of shear viscosity for simple and complex fluids.},
  author={Kang-Sahn Kim and Myung Hoon Han and Changho Kim and Zhen Li and George Em Karniadakis and Eok Kyun Lee},
  journal={The Journal of chemical physics},
  volume={149 4},
We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations, and compare them with the corresponding uncertainties in evaluating the self-diffusion coefficient. Uncertainty quantification formulas for the statistical errors in the shear-stress autocorrelation function and shear viscosity are obtained under the assumption that shear stress follows a Gaussian process. Analyses of simulation… 

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Contributions of force field interaction forms to Green-Kubo viscosity integral in n-alkane case.

  • N. Kondratyuk
  • Chemistry, Physics
    The Journal of chemical physics
  • 2019
The contributions of intramolecular and intermolecular force field parts to the viscosity integral are discovered to gain the understanding of the Green-Kubo method.

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