Hi all,
i refereed a paper(J.Phys.Chem.C 2009,113,16906-16914). in the supporting information they had given total adsorption vs pressure graph (Figure S9) fron Hydrogen and ZIF-68 as system UFF force field at 298 K. in the introduction of paper they also mentioned interaction parameters for C--C sigma 2.8 Angstrom and epsilon 27k, for H2--H2 sigma 2.960 Angstrom and epsilon 34.2k ). they obtained result from Ceirus2 . i tried to reproduce their work( at same no of moves and cutoff distance). At 52.3 bar and 298K, i got total adsorption 0.4816%, while data extracting from their graph was 0.35 %. can any one suggest the source of error and how to insert those interaction parameters for H2 and C---C in UFF. because in Material studio only through Drieding force field on can edit interaction parameters
Thanks
Amar