title: Computational characterization of hexagonally ordered carbon nanopipes CMK-5 and structural optimization for H2 storage.
abstract: We performed grand canonical Monte Carlo (GCMC) simulations to characterize the hexagonally ordered carbon nanopipes CMK-5 and further investigated the adsorptive properties of this material for H2. The geometrical model from Solovyov et al. was used to characterize the hexagonal structure of the CMK-5 adsorbent. The interactions between a fluid molecule inside and outside the nanopipe and a single layer were calculated by the potential models proposed by Tjatjopoulos et al. and Gordon et al. When the calculated results were fitted to the experimental isotherm of N2 adsorption at 77 K, the structural parameters of the CMK-5-S material were obtained. To improve H2 adsorption, we also optimized the structural parameters of CMK-5 material. The maximum excess gravimetric and volumetric uptakes of H2 in the CMK-5 material with the optimized structural parameters at T=77 K are 5.8 wt % and 41.27 kg/m3, which suggest that the CMK-5 material with an optimized structure is a promising adsorbent for gas adsorption.
authors.affiliation: College of Information Science and Technology, Key Lab of Nanomatierials, Ministry of Education, Beijing University of Chemical Technology, Beijing, People's Republic of China. pengxuan@mail.buct.edu.cn
authors.forename: Xuan
authors.initials: X
authors.lastname: Peng
authors.forename: Dapeng
authors.initials: D
authors.lastname: Cao
authors.forename: Wenchuan
authors.initials: W
authors.lastname: Wang