Author Topic: PSD of Zeolitic systems with mobile cations  (Read 974 times)


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PSD of Zeolitic systems with mobile cations
« on: November 26, 2021, 07:06:10 PM »
Dear RASPA community,

I wonder if anyone has attempted to compute PSD for a porous framework with mobile cations (e.g. cation-exchanged zeolites)?
I have tried to do this for NaY zeolite with mobile Na cations. I have successfully set up a MC simulation that runs perfectly and computes PSD at every few steps (please see an example of my input file below ).

However, I wonder if RASPA takes into account mobility of cations in its calculation of the PSD in such cases? (i.e. PSD must be slightly different every time that cations move around and be averaged at the end).

My input file:
SimulationType      MC
NumberOfCycles      10000
NumberOfInitializationCycles 0
PrintEvery              100
PrintPropertiesEvery    100
RestartFile             yes

Forcefield           local
CutOffVDW              24.0
ChargeMethod           Ewald 
CutOffChargeCharge     24.0
EwaldPrecision         1e-6

Framework 0
FrameworkName  NaY
UseChargesFromCIFFile   yes
UnitCells 2 2 2
ExternalTemperature 298

Movies yes
WriteMoviesEvery 100

ComputePSD                yes
PSDProbeDistance          Sigma
WritePSDHistogramEvery    100
PSDHistogramSize          100
PSDRange                  10

Component 0 MoleculeName                    Na
                    MoleculeDefinition              Na
                    TranslationProbability          1.0
                    ExtraFrameworkMolecule          yes
                    CreateNumberOfMolecules         0

Thank you in advance.