Viscosity calculation for SPC/E water via GK formulation

LAMMPS LAMMPS Mailing List Mirror
1

Dear LAMMPS users,

Is there any reference I can find the water viscosity calculated using LAMMPS via Green-Kubo formalism? My calculations show a viscosity of around 0.648 mPa.s for SPC/E water at T=300K, which is a little bit lower than the values reported in literature. I checked my calculations but couldn’t find where the difference comes from. Does any body have any idea?

2

Hi Majid,

Your result is pretty close to what has been reported in this paper (see references therein).

http://cacharro.quim.ucm.es/publicaciones/visco.pdf

Best,
Abdou

3

Dear Abdou,

Many thanks for your answer.

Yes, I had already seen this paper. But in the studies where the GK formulation is used, the SPC/E water viscosity has been reported to be around 0.677 mPa.s. Indeed, the error is not so much, but I receive the same error under different conditions (e.g. different temperatures). Also, Since the method based on GK formalism is very accurate, I expect my result to be closer to the value reported in literature.

Best, Majid

4

I think an error bar should be defined to make the comparison more meaningful.

Bruce