Dear RASPA Community,
I am a beginner with RASPA and am working on simulating the solubilities of methane and carbon dioxide in water using Monte Carlo methods. Following the RASPA manual, I have set up my simulation as follows:
Water Equilibration:
I used molecular dynamics to equilibrate water molecules at 298 K and 1 atm.
Monte Carlo Simulation:
Methane and carbon dioxide insertion/deletion was performed using the input below:
SimulationType MonteCarlo
NumberOfCycles 50000
NumberOfInitializationCycles 5000
PrintEvery 1000
RestartFile yes
ChargeMethod Ewald
Box 0
BoxLengths 25.10759 25.10759 25.10759
BoxAngles 90 90 90
ExternalTemperature 298
ExternalPressure 101325
ComputeMoleculeProperties yes
ComputeMolecularPressure yes
ComputeMSD yes
PrintMSDEvery 5000
Movies yes
WriteMoviesEvery 100
ComputeRDF yes
writerdfevery 1000
Component 0 MoleculeName water
TranslationProbability 0.5
RotationProbability 0.5
ReinsertionProbability 0.5
VolumeChangeProbability 0.1
CreateNumberOfMolecules 0
Component 1 MoleculeName methane
TranslationProbability 0.5
RotationProbability 0.5
CFSwapLambdaProbability 1.0
CreateNumberOfMolecules 0
WidomProbability 1.0
I included WidomProbability to compute Henry's coefficient, as described in the manual. However, the Henry's coefficient does not appear in the output. I suspect this might be due to water being a high-density liquid rather than a porous material like a MOF.
My main question is:
How can I calculate the Henry's coefficient for methane and carbon dioxide in water at varying pressures using RASPA?
This coefficient is essential for applying Henry's law to determine partial pressures for my research.
Thank you in advance for your guidance.
Best regards,
Jemilu Omeje Audu
I am a beginner with RASPA and am working on simulating the solubilities of methane and carbon dioxide in water using Monte Carlo methods. Following the RASPA manual, I have set up my simulation as follows:
Water Equilibration:
I used molecular dynamics to equilibrate water molecules at 298 K and 1 atm.
Monte Carlo Simulation:
Methane and carbon dioxide insertion/deletion was performed using the input below:
SimulationType MonteCarlo
NumberOfCycles 50000
NumberOfInitializationCycles 5000
PrintEvery 1000
RestartFile yes
ChargeMethod Ewald
Box 0
BoxLengths 25.10759 25.10759 25.10759
BoxAngles 90 90 90
ExternalTemperature 298
ExternalPressure 101325
ComputeMoleculeProperties yes
ComputeMolecularPressure yes
ComputeMSD yes
PrintMSDEvery 5000
Movies yes
WriteMoviesEvery 100
ComputeRDF yes
writerdfevery 1000
Component 0 MoleculeName water
TranslationProbability 0.5
RotationProbability 0.5
ReinsertionProbability 0.5
VolumeChangeProbability 0.1
CreateNumberOfMolecules 0
Component 1 MoleculeName methane
TranslationProbability 0.5
RotationProbability 0.5
CFSwapLambdaProbability 1.0
CreateNumberOfMolecules 0
WidomProbability 1.0
I included WidomProbability to compute Henry's coefficient, as described in the manual. However, the Henry's coefficient does not appear in the output. I suspect this might be due to water being a high-density liquid rather than a porous material like a MOF.
My main question is:
How can I calculate the Henry's coefficient for methane and carbon dioxide in water at varying pressures using RASPA?
This coefficient is essential for applying Henry's law to determine partial pressures for my research.
Thank you in advance for your guidance.
Best regards,
Jemilu Omeje Audu