When we calculate the enthalpy of adsorption under infinite dilution conditions, we find that the enthalpy of adsorption varies greatly with different unit cells. So what is the basis of unit cell setup? When I set the unit cell to less than 2 times the truncation radius, the results file prompts a warning. But according to the manual, there is no cut-off radius setting, which is why?
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General / How does Unitcell size affect adsorption enthalpy in infinite dilution?
June 25, 2023, 04:30:37 AM #2
General / Why are absolute/excess sorptions calculated consistently?
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
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