Validating Ionic Liquid Simulations: Error Analysis and Implications

[hosein]

Dear all,
I've been working on an ionic liquid that I was involved in simulating with Lammps, but when I started to write its paper, I found a mistake (or a neglect) that makes almost all the results useless. I would always compare the pVT simulation data with the corresponding experimental data with an error below 3% for the comparison of V of simulation and experimental (in P, T similar), and so I assumed my simulations are validated, but when a couple of weeks ago, I compared p of simulation and experimental (in V, T similar), I found a very weird error of in average 50, sometimes 300%. What is this mean?
I mean, can I assume that my simulation data are validated and use them for further calculation?

Best regards

 

[Borek]

This is messy. You failed to give us enough information, and you ask for a detailed answer.

No way to help you based on what you wrote.

 

[hosein]

This is messy. You failed to give us enough information, and you ask for a detailed answer.

No way to help you based on what you wrote.

--------simulation--------experimental
----------T1----------------------T1
V1-------P1----------------- press1
V2 -------P2----------------press2
.-----------. ---------------------.
.-----------.----------------------.
.----------- . --------------------- .
T1=T1
E%=((P1,2,...-press1,2,...)/press1,2,...)*100=50 or sometimes >200
if I fit the press values with V1,V2, ... and produce a formula to compare them, then I use P1, P2, ... to produce the corresponding volume results( V'1, V'2, ...)
the error would be:
E%=((V1,2,...-V'1,2,...)/V1,2,...)*100= 3%<
Best regards