Agradecimentos: The authors would like to thank the University of Ottawa and FAPESP for a collaborative FAPESP-CALDO grant that supported this work. This work was supported in part by the Brazilian Agencies CAPES, CNPq, and FAPESP and the Canadian Agencies of NSERC and the Canada Research Chairs...

Agradecimentos: The authors would like to thank the University of Ottawa and FAPESP for a collaborative FAPESP-CALDO grant that supported this work. This work was supported in part by the Brazilian Agencies CAPES, CNPq, and FAPESP and the Canadian Agencies of NSERC and the Canada Research Chairs program. The authors thank the Center for Computational Engineering and Sciences at Unicamp for financial support through the FAPESP/CEPID Grant #2013/08293-7. We are also grateful for computing resources provided by Canada Foundation for Innovation and Compute Canada

Abstract: Materials for vehicular methane storage have been extensively studied, although no suitable material has been found. In this work, we use molecular simulation to investigate three types of carbon-based materials, Schwarzites, layered graphenes, and carbon nanoscrolls, for use in vehicular...

Abstract: Materials for vehicular methane storage have been extensively studied, although no suitable material has been found. In this work, we use molecular simulation to investigate three types of carbon-based materials, Schwarzites, layered graphenes, and carbon nanoscrolls, for use in vehicular methane storage under adsorption conditions of 65 bar and 298 K and desorption conditions of 5.8 bar and 358 K. Ten different Schwarzites were tested and found to have high adsorption with maximums at 273 V-STP/V, but middling deliverable capacities of no more than 131 V-STP/V. Layered graphene and graphene nanoscrolls were found to have extremely high CH4 adsorption capacities of 355 and 339 V-STP/V, respectively, when the interlayer distance was optimized to 11 angstrom. The deliverable capacities of perfectly layered graphene and graphene nanoscrolls were also found to be exceptional with values of 266 and 252 V-STP/V, respectively, with optimized interlayer distances. These values make idealized graphene and nanoscrolls the record holders for adsorption and deliverable capacities under vehicular methane storage conditions

CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ

FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP

2013/08293-7

COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES

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