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#61
General / GCMC vs MCNPT
Last post by mhaeri - May 02, 2023, 01:14:27 AMDear RASPA users,
I am trying to cross-check my molecular densities obtained from MCNPT by redoing it using GCMC ( i.e. replacing the Framework with a box only) .
Does that work in RASPA?
Best
Mas Haer
I am trying to cross-check my molecular densities obtained from MCNPT by redoing it using GCMC ( i.e. replacing the Framework with a box only) .
Does that work in RASPA?
Best
Mas Haer
#62
General / Re: Problem with pressure calc...
Last post by Yu_Zhuochen - April 26, 2023, 04:35:57 AMCould you please show the input file?
#63
Input files and parameters / Problem with pressure calculat...
Last post by Temoor - April 19, 2023, 10:11:17 PMWhen I simulate the adsorption of my fluid on the mineral surface, I set up my external pressure to 1MPa. Now, I enabled the keyword of CalculateMolecularPressure. During the simulation, I get a pressure of 12MPa instead of 1MPa. I am unsure why it is not showing 1MPa partial pressure of my fluid.
I have tried the examples provided in the RASPA manual, and they give the same overestimated pressures during adsorption. What are the possible reasons for it? Am I setting the system wrong or the pressures are fine?
I have tried the examples provided in the RASPA manual, and they give the same overestimated pressures during adsorption. What are the possible reasons for it? Am I setting the system wrong or the pressures are fine?
#64
General / Problem with pressure calculat...
Last post by Temoor - April 19, 2023, 10:07:45 PMWhen I simulate the adsorption of my fluid on the mineral surface, I set up my external pressure to 1MPa. Now, I enabled the keyword of CalculateMolecularPressure. During the simulation, I get a pressure of 12MPa instead of 1MPa. I am unsure why it is not showing 1MPa partial pressure of my fluid.
I have tried the examples provided in the RASPA manual, and they give the same overestimated pressures during adsorption. What are the possible reasons for it? Am I setting the system wrong or the pressures are fine?
I have tried the examples provided in the RASPA manual, and they give the same overestimated pressures during adsorption. What are the possible reasons for it? Am I setting the system wrong or the pressures are fine?
#65
General / Mismatch between experimental ...
Last post by Xaiver - April 04, 2023, 03:12:19 AMTrying to model an isotherm for Ni-dobdc between 0 and 1bar with H2. Getting an isotherm which underestimates adsorption at low pressures and overestimates adsorption at high pressures when compared to experimental data. Is this likely due to the forcefield and if so what changes should be made? Using GenericMOFs forcefield and molecule definition TraPPE.
#66
General / Re: simulation of reaction
Last post by LeoAdams - March 31, 2023, 03:48:18 PMQuote from: Mohammad Ahmadi on September 13, 2022, 08:26:05 PMTo simulate a reaction in a pore phase using Raspa, you need to modify the input file to specify the pore geometry, adsorbate and host material properties, and reaction conditions. Specifically, you need to define the pore geometry in the "framework" section, specify the adsorbate molecule and initial positions in the "molecule" section, set the "framework" and "frameworktype" keywords in the "simulation" section, and specify the pore volume in the "reaction" section. Once you have defined the input file, you can run the simulation using the Raspa executable.
Dear Dr. Dubbeldam
I want to simulate a reaction in bulk phase and pore phase with Raspa software
To perform the reaction in the form of bulk phase, I have used the reaction simulation code available in the tutorial in the Raspa examples folder.
How can I change this code to simulate the reaction as a pore phase?
#67
Simulation algorithms and theory / custom nonbonded potentials
Last post by ssharlin - March 28, 2023, 10:21:33 PMHello RASPA users,
I was wondering if anyone had worked on adding custom (non-bonded) interaction functions to the code. I would appreciate any help with that! Thank you.
I was wondering if anyone had worked on adding custom (non-bonded) interaction functions to the code. I would appreciate any help with that! Thank you.
#68
General / How the partition function for...
Last post by w_wonder - March 27, 2023, 06:47:20 PMIn the RASPA2 manual, https://raw.githubusercontent.com/numat/RASPA2/master/Docs/raspa.pdf
page 106,
ExternalTemperature 450.0
ExternalPressure 101300.
...
MoleculeName propene
LnPartitionFunction 87.1384
In version 2.0.37 manual, page 106
PartitionFunction 6.977909e37
looks to me the LnPartitionFunction was obtained by taking natural log on the previous version (exp(87.1384)~ 6.97...e37)
However, if I compare
https://github.com/numat/RASPA2/blob/master/examples/Tutorial/ReactionEnsembleAmmonia/simulation.input
N2
LnPartitionFunction 208.188
In version 2.0.37, examples/Tutorial/ReactionEnsembleAmmonia/simulation.input
N2 is
PartitionFunction 3.81253e4
that is not associated with exp, namely exp(208.188) >> 3.8..e4
I think in the N2 example, the atomization energy was used in the new partition function after version 2.0.37. (https://github.com/iRASPA/RASPA2/blob/master/ChangeLog.md, "Updated partition factors for ReactionEnsembleAmmonia example")
With/without atomization energies (from https://cccbdb.nist.gov/atomize2.asp, Propene about 3395 kJ/mol experimental atomization energies), I cannot obtain the 6.977909e37 for propene.
May I know how the propene partition function value was obtained? Thank you very much
page 106,
ExternalTemperature 450.0
ExternalPressure 101300.
...
MoleculeName propene
LnPartitionFunction 87.1384
In version 2.0.37 manual, page 106
PartitionFunction 6.977909e37
looks to me the LnPartitionFunction was obtained by taking natural log on the previous version (exp(87.1384)~ 6.97...e37)
However, if I compare
https://github.com/numat/RASPA2/blob/master/examples/Tutorial/ReactionEnsembleAmmonia/simulation.input
N2
LnPartitionFunction 208.188
In version 2.0.37, examples/Tutorial/ReactionEnsembleAmmonia/simulation.input
N2 is
PartitionFunction 3.81253e4
that is not associated with exp, namely exp(208.188) >> 3.8..e4
I think in the N2 example, the atomization energy was used in the new partition function after version 2.0.37. (https://github.com/iRASPA/RASPA2/blob/master/ChangeLog.md, "Updated partition factors for ReactionEnsembleAmmonia example")
With/without atomization energies (from https://cccbdb.nist.gov/atomize2.asp, Propene about 3395 kJ/mol experimental atomization energies), I cannot obtain the 6.977909e37 for propene.
May I know how the propene partition function value was obtained? Thank you very much
#69
General / Why are absolute/excess sorpti...
Last post by Z.GAO - March 17, 2023, 09:03:21 AMDear Prof. Dubbeldam and RASPA community,
When calculating the adsorption of propylene in MOF, I set the porosity in the input file. However, why are the values for absolute and excess adsorption still the same when helium porosity is set?
Below is my input file.
Best Regards!
Z.Gao
#70
General / Re: Error loading VTK output a...
Last post by JY - March 14, 2023, 01:00:13 AMDear Dr. Dubbeldam,
I tried importing the Density.vtk file from https://github.com/iRASPA/RASPA2/tree/master/examples/Visualization/UnitCell/Density/ERI/VTK to iRASPA, on a Windows machine, and I am getting similar error 'Import failed, Cannot read VTK header (line: 910 file: iraspagui/mainwindow.cpp)'. The contour plot however loads fine on VisIT. Have I missed anything here such as file renaming, etc.?
Thank you.
Best wishes,
JY
I tried importing the Density.vtk file from https://github.com/iRASPA/RASPA2/tree/master/examples/Visualization/UnitCell/Density/ERI/VTK to iRASPA, on a Windows machine, and I am getting similar error 'Import failed, Cannot read VTK header (line: 910 file: iraspagui/mainwindow.cpp)'. The contour plot however loads fine on VisIT. Have I missed anything here such as file renaming, etc.?
Thank you.
Best wishes,
JY