Author Topic: Surface area of MgMOF-74  (Read 654 times)

imaeda

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Surface area of MgMOF-74
« on: August 19, 2020, 05:43:51 AM »
Dear all,
I am trying to calculate surface area of MgMOF-74 following the tutorial.
Cif file of MgMOF-74 is in RASPA2-master>structures>mofs>cif.
However, the calculation result is 0.
How can I solve this problem?
The input file is:
SimulationType                  MonteCarlo
NumberOfCycles                2000
PrintEvery                         100
PrintPropertiesEvery          100
Forcefield                          local
Framework 0
FrameworkName MgMOF-74
UnitCells 2 2 5
ExternalTemperature 298.0
HeliumVoidFraction 0.908459
SurfaceAreaProbeDistance Sigma
Component 0 MoleculeName             N2
            MoleculeDefinition       TraPPE
            SurfaceAreaProbability   1.0
            CreateNumberOfMolecules  0

dubbelda

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Re: Surface area of MgMOF-74
« Reply #1 on: August 20, 2020, 12:04:39 PM »
There is a example in: examples/Tutorial/AdsorptionN2InMIL-47/3-Surface-area

Output:

Average Surface Area:
=====================
        Block[ 0] 252.784946 [-]
        Block[ 1] 253.629130 [-]
        Block[ 2] 253.098236 [-]
        Block[ 3] 254.806589 [-]
        Block[ 4] 253.473192 [-]
        ------------------------------------------------------------------------------
        Average surface area:   253.558418 +/- 1.379919 [A^2]
                                1652.157533 +/- 8.991397 [m^2/g]
                                1652.766655 +/- 8.99471 [m^2/cm^3]