Hi

I'm trying to calculate water self-diffusion coefficient surrounding an Au nanowire. The simulation method is:

Forcefield : pcff

Total simulation time : 3ns

Method : atom based

ensemble : NVT

T: 300K

I used Forcite module for this job. I calculated the diffusion coefficient as is explained in the software help: D[cm²/s]=1/6[MSD slope]*10^^-4. But I'm shocked that the result is 10^⁴ times smaller than what is reported in literature!

Besides, to be sure, I tried to calculate water self-diffusion coefficient in a box filled only with water (no Au atom). Again the result (0.04*10^^-5 cm²/s) is so smaller than what is reported in literatures (2*10^^-5 cm²/s)

Thanks