Negri, Fabrizia (poster, Bologna, Italy): Modeling H storage in 3D polyphenylene dendrimers
Material is the same from which the PAHs are made of. Rigid framework containing cavities.
Model calculation by MM3 force field, TINKER and CERIUS software. Periodic boundary cond.
H storage: 80K 8 wt%, 300K 1 wt% .