Dear RASPA-Community,
I'm sorry my mother tongue is not english and I'm just undergraduate,so what i wrote might be weird.
I simulated N2 adsorption in AlPO-5 and compared to actual data,but data is quite different.
Actual data shows slight curve when pressure goes 1atm, but simulation data shows almost same.
I used parameters in RASPA example,so I think they were not problem.( I couldn't find LJ-Potentialfor P so I wrote random parameter & MOF data and simulated many times, data was similar
)
I think problem is my simulation.input is wrong and it does not successfully adsorbed N2. But I have no idea.
SimulationType MonteCarlo
NumberOfCycles 4000
NumberOfInitializationCycles 2000
PrintEvery 200
Forcefield local
RemoveAtomNumberCodeFromLabel yes
UseChargesFromCIFFile yes
Framework 0
FrameworkName AlPO-5
UnitCells 3 3 3
ExternalTemperature 77.35
ExternalPressure 70e3 75e3 80e3 85e3 90e3 95e3 100e3 105e3 110e3
FugacityCoefficient 1.0
Component 0 MoleculeName N2
MoleculeDefinition local
TranslationProbability 0.5
RotationProbability 1.0
ReinsertionProbability 1.0
SwapProbability 1.0
CreateNumberOfMolecules 0
I attached my graph for understanding.
thank you for the replying.
