Be careful with low average loadings!

snurr-group / gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA

MIT License

21 stars 5 forks source link

Closed Zhaoli2042 closed 3 months ago

Zhaoli2042 commented 6 months ago

Zhao @Zhaoli2042 has notified me about potential over-estimation of average loading for low pressures...

Zhao is fixing this. Stay tuned.

Below is a test case for your info: Test-sim.zip

CO2 in MFI at 298 K and 1e1 Pa (fugacity) Old code might give you 0.16 CO2 in the box, while RASPA-2/3 gives 0.02.

Zhaoli2042 commented 6 months ago

the issue has been fixed with the latest commit. See here