Author Topic: How to run the Gibbs ensemble MC simulation of 3 boxes  (Read 1127 times)

imaeda

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How to run the Gibbs ensemble MC simulation of 3 boxes
« on: October 07, 2021, 09:51:10 AM »
Dear Dr. Dubbeldam,

I am trying a 3 box Gibbs ensemble MC simulation in 2 components.
I set Box0 to the solution phase, Box1 to the vapor phase transfer medium, and Box2 to the adsorbed phase (MOF).
As an initial state, I filled only Box0 or Box0 and Box1 with molecules.
Then, I performed an adsorption simulation.
However, the molecules did not move to Box2 and the amount of adsorption was 0.
How can I solve this problem?
Also, how can I get the molecules to adsorb from Box0 to Box2 through Box1?

The actual calculation conditions are as follows:

SimulationType                      MonteCarlo
NumberOfCycles                    100000
NumberOfInitializationCycles  10000
PrintEvery                             500

Forcefield                                          local
ChargeMethod                                   Ewald
EwaldPrecision                                  1e-6
CutOff                                              12.0
RemoveAtomNumberCodeFromLabel   no

Box 0
BoxLengths    30 30 30
BoxAngles      90 90 90
ExternalTemperature   298.0
GibbsVolumeChangeProbability   0.1

Box 1
BoxLengths    30 30 30
BoxAngles      90 90 90
ExternalTemperature   298.0
GibbsVolumeChangeProbability   0.1

Framework 2
FrameworkName            IRMOF-74
UnitCells                        1 1 4
HeliumVoidFraction         0.709329
ExternalTemperature      298.0
UseChargesFromCIFFile  yes

Component 0  MoleculeName                    5FU
                     MoleculeDefinition               local
                     IdealGasRosenbluthWeight  1.03
                     TranslationProbability          0.5
                     RotationProbability              0.5
                     ReinsertionProbability          0.5
                     GibbsSwapProbability          1.0
                     CreateNumberOfMolecules   50 0 0

Component 1  MoleculeName                    CH3OH
                     MoleculeDefinition               local
                     IdealGasRosenbluthWeight  1.01
                     TranslationProbability          0.5
                     RotationProbability              0.5
                     ReinsertionProbability          0.5
                     GibbsSwapProbability          1.0
                     CreateNumberOfMolecules   400 0 0


Sincerely,
Imaeda

David Dubbeldam

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Re: How to run the Gibbs ensemble MC simulation of 3 boxes
« Reply #1 on: October 13, 2021, 08:01:22 PM »
You will need to some code modifcations to make this work. Create 3 systems and specify the moves between the boxes of choice.

imaeda

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Re: How to run the Gibbs ensemble MC simulation of 3 boxes
« Reply #2 on: October 25, 2021, 08:42:56 AM »
Dear Dr. Dubbeldam,

Many thanks for your response.
If I create 3 systems and specify the moves between the boxes of choice, what part of the code do I need to change?

Sincerely,
Imaeda

David Dubbeldam

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Re: How to run the Gibbs ensemble MC simulation of 3 boxes
« Reply #3 on: November 03, 2021, 08:43:14 AM »
It would require reading the code and understanding the flow of the code.
In general "monte_carlo.c" is the start-point for Monte Carlo. It setups the systems and selection of moves etc.
The MC-moves themselves are in "mc_moves.c" which makes use of the routines to compute the energies in the various files like "framework_energy.c", "inter_energy.c", and "internal_energy.c".