Please I have a problem converting the Loading in "atoms/cell" to loading in "milimoles/gram". I use a method as idscribed bellow

• convert fugacity to pressure using PR EOS
  
• calculate moles of CO2 in box by using the simple proportion of 1 mole has 6.023e23atoms, then a loading of 7.64727 CO2 molecules/cell has 0.44015674 mmol/g
  
• The mass of the sorbent (material studio/documents/glasses) is calculated as (Oxygen =568 atoms; Si = 288 atoms ) , nuber of SiO2 = 288, molar mass of SiO2 = 60.8g/mol
  

therefore

(288 * 60.8)/6.023e23 grams = A

number of moles of CO2 in it is 7.64727/6.023e23

Finally I say (7.64727/6.023E23) / ((288*60.8)*6.023E23) = 0.44015674 mmol/grams

When I modiffied the pores with hydrogen I had ( O=568; Si=288; H = 51) I really don't know how to apply this in the context

Please I beleive something is wrong with my calculations. Can someone aid me. Thanks for most valued help. I will be so grateful. Thanks

My box parameter is a=b=21.39486; c= 42.78972 Amstrong