Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

Schematic demonstration of the time decomposition method

Scientific Achievement

An equilibrium molecular dynamics-based computational method is developed and tested for the reliable calculation of viscosity.

Significance and Impact

Viscosity is one of the key properties of an electrolyte determining battery performance. The developed method provides an objective and reliable way to calculate the viscosity of an electrolyte solution, which can lead to fundamental understanding of battery systems.

Research Details

  • Classical molecular dynamics simulations were carried out
  • The method was applied to two liquids with different viscosities to prove the reliability of the method
  • The effect of simulation details such as number of independent trajectories, cutoff time, and weighting function was tested and discussed

Work performed at University of Notre Dame (JCESR collaborator) by Yong Zhang, Akihito Otani and Edward J. Maginn. J. Chem. Theory Comput., 2015, 11, 3537-3546.

DOI: 10.1021/acs.jctc.5b00351

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