Messages

I found how to apply the buckingham2 potential in force_field.def.

With regards to the MIE potential, I am having trouble. My force_field.def is as follows (since it is too large to attach):

#   rules   to   overwrite     
0               
#   number   of   defined   interactions   
18
#type   type2   interaction   epsilon           sigma      n   m
Co1   O_co2   MIE      58.58524   2.50872           8   6
O1   O_co2   lennard-jones   29.43538   3.33221
O2   O_co2   lennard-jones   32.74460   3.25278
O3   O_co2   lennard-jones   26.75409   3.37356
C1   O_co2   lennard-jones   88.60931   2.92073
C2   O_co2   lennard-jones   40.72944   3.35770
C3   O_co2   lennard-jones   81.49926   2.96059
C4   O_co2   lennard-jones   32.22683   3.47092
H4   O_co2   lennard-jones   56.900   2.343   
Co1   C_co2   lennard-jones   174.381899   3.014   
O1   C_co2   lennard-jones   69.958   2.794   
O2   C_co2   lennard-jones   69.958   2.794   
O3   C_co2   lennard-jones   69.958   2.794   
C1   C_co2   lennard-jones   87.738   2.904   
C2   C_co2   lennard-jones   87.738   2.904   
C3   C_co2   lennard-jones   87.738   2.904   
C4   C_co2   lennard-jones   87.738   2.904   
H4   C_co2   lennard-jones   68.317   2.453   
#   mixing   rules   to   overwrite   
0               

This is when I believed the inputs would follow the generic form (see attached 01). However, after finding the different form on pg. 82 of the RASPA manual (see attached 02), I am confused by the units given in the output file (see attached 03).

Thanks in advance for any contribution and help.

Dear community,

(Firstly, apologies for re-posting. I mistakenly posted under the wrong category before and wished to rectify my error)

I am trying to apply the model used by Mercado et al. for CO2/Co-MOF-74 GCMC adsorption isotherm, but the model requires an Rmin condition (see attached .png). Without it, the potential energy is far too low and far too many adsorbate molecules are adsorbed per unit cell.

https://pubs.acs.org/doi/10.1021/acs.jpcc.6b03393

https://github.com/rociomer/DFT-derived-force-field/tree/master/forcefield/Co-MOF-74

Is there a way to implement such a condition in RASPA 2.0.47?

I have attached my force_field*.def and have previously linked the GitHub related to the work.

Also, would anyone be able to advise on the application of other potentials, e.g. MIE, as an possible alternative option?

All the best and thanks in advance for any and all contributions.

I found how to apply the buckingham2 potential in force_field.def.

With regards to the MIE potential, I am having trouble. My force_field.def is as follows (since it is too large to attach):

#   rules   to   overwrite      
0               
#   number   of   defined   interactions   
18
#type   type2   interaction   epsilon           sigma      n   m
Co1   O_co2   MIE      58.58524   2.50872           8   6
O1   O_co2   lennard-jones   29.43538   3.33221
O2   O_co2   lennard-jones   32.74460   3.25278
O3   O_co2   lennard-jones   26.75409   3.37356
C1   O_co2   lennard-jones   88.60931   2.92073
C2   O_co2   lennard-jones   40.72944   3.35770
C3   O_co2   lennard-jones   81.49926   2.96059
C4   O_co2   lennard-jones   32.22683   3.47092
H4   O_co2   lennard-jones   56.900   2.343   
Co1   C_co2   lennard-jones   174.381899   3.014   
O1   C_co2   lennard-jones   69.958   2.794   
O2   C_co2   lennard-jones   69.958   2.794   
O3   C_co2   lennard-jones   69.958   2.794   
C1   C_co2   lennard-jones   87.738   2.904   
C2   C_co2   lennard-jones   87.738   2.904   
C3   C_co2   lennard-jones   87.738   2.904   
C4   C_co2   lennard-jones   87.738   2.904   
H4   C_co2   lennard-jones   68.317   2.453   
#   mixing   rules   to   overwrite   
0               

This is when I believed the inputs would follow the generic form (see attached 01). However, after finding the different form on pg. 82 of the RASPA manual (see attached 02), I am confused by the units given in the output file (see attached 03).

Thanks in advance for any contribution and help.

Dear community,

I am trying to apply the model used by Mercado et al. for CO2/Co-MOF-74 GCMC adsorption isotherm, but the model requires an Rmin condition (see attached .png). Without it, the potential energy is far too low and far too many adsorbate molecules are adsorbed per unit cell.

https://pubs.acs.org/doi/10.1021/acs.jpcc.6b03393

https://github.com/rociomer/DFT-derived-force-field/tree/master/forcefield/Co-MOF-74

Is there a way to implement such a condition in RASPA 2.0.47?

I have attached my force_field*.def and have previously linked the GitHub related to the work.

Also, would anyone be able to advise on the application of other potentials, e.g. MIE, as an possible alternative option?

All the best and thanks in advance for any and all contributions.