Print Page - Cation Doping to a Structure and then Calculate Adsorption of Hydrogen

Title: Cation Doping to a Structure and then Calculate Adsorption of Hydrogen
Post by: cud on February 25, 2020, 01:32:56 PM

Hello,

First of all, sorry for this noob question.

I have an user generated structure(CIF file). I want to dope some cation and then calculate the hydrogen storage capacity of the cation doped structure. I have prepared the following input file considering the "RASPA 2.0: Molecular Software Package for Adsorption and Diffusion in (Flexible) Nanoporous Materials" PDF file. I have a questions at this point.

Does this input file I prepared work for the purpose I intended? Or is there a fatal error?

Thank you very much for your time.

SimulationType MonteCarlo
NumberOfCycles 25000
NumberOfInitializationCycles 10000
RestartFile no
PrintEvery 1000
Forcefield (Select based on structure)

Framework 0
FrameworkName (USER DEFINED STRUCTURE - CIF File)
UnitCells (Adjust considering cut-off and unitcell dimensions)
ExternalTemperature (Temperature Kelvin)
ExternalPressure (Pressure Pascal)

Component 0 MoleculeName (the cation to be doped)
MoleculeDefinition TraPPE
TranslationProbability 1.0
RandomTranslationProbability 1.0
ExtraFrameworkMolecule yes
CreateNumberOfMolecules (according to the calculated percentage of doping)

Component 1 MoleculeName H2
MoleculeDefinition TraPPE
TranslationProbability 1.0
ReinsertionProbability 1.0
SwapProbability 1.0
ExtraFrameworkMolecule no
CreateNumberOfMolecules 0

Title: Re: Cation Doping to a Structure and then Calculate Adsorption of Hydrogen
Post by: David Dubbeldam on March 01, 2020, 09:42:36 AM

Yes, the first component is then not changing it's number of molecules, while the second component is swapped in and out.

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RASPA => General => Topic started by: cud on February 25, 2020, 01:32:56 PM