Hello
I am studying the viscosity of n-alkanes by Forcite modules of MS.
Using the Amorpous cell module I built a cell with 300 molecules of C8H18 and 10 molecules of C20H42, with Compass forcefield, forcefield assigned, charge group electrostatic and atom based VdW, then with forcite I've done a geometry optimization.After the geometry optimization, I have done equilibrium by forcite(Anneal NVT and NPT),I have made sure that the cell was fully relaxed. Then , I conducted a 100ps Forcite shear job with the shear rate of 0.1 (1/ps) with COMPASS forcefield and time step of 1fs with the NVT ensemble at the temperature of 298K.Since the shear direction does not affect the results, so I used the software default value (B (BC)), the results showed that the viscosity was 0.09cp.
Then I conducted a 200ps NVT dynamics simulation at the temperature of 298K , the time step was 1fs and the frame were outputted every 100 steps ,after the dynamics simulation , I analyzed the stress autocorrelation function, and the results showed the viscosity of the mixture was 14.35cp.
However , at the room temperature and atmospheric pressure, the viscosity of the mixture was about 5cp,
As you can see, the viscosity deviation between experiment and simulation is too huge.How could I get a better simulation results?
Thank you for your time and attention!
Really thanks for your help.
Best regardsJiao