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DonyaDonya 

Calculate the unit cell mass

Hi All,
I used the sorption module to predict the H2 uptake for my polymer modelled in an amorphous cell. I found from searching in the community that to convert the fugacity and loading per cell to common units of sorption isotherm (mmol/g and relative pressure), I need to know the mass of the unit cell (in atomic units). Could you please help me that how I calculate that? 

Cheers,
 
Jason DeJoannisJason DeJoannis
Hi Donya,

In the Properties Explorer, select the Symmetry System filter. It includes the density and volume of the unit cell, from which you can calculate the mass.