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A mimetic porous carbon model by quench molecular dynamics simulation

J. Chem. Phys. 128, 234707 (2008); doi:10.1063/1.2943645

Published 20 June 2008

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Yunfeng Shi
Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27587-7907, USA
A mimetic porous carbon model is generated using quench molecular dynamics simulations that reproduces experimental radial distribution functions of activated carbon. The resulting structure is composed of curved and defected graphene sheets. The curvature is induced by nonhexagonal rings. The quench conditions are systematically varied and the final porous structure is scrutinized in terms of its pore size distribution, pore connectivity, and fractal dimension. It is found that the initial carbon density affects the fractal dimension but only causes a minor shift in the pore size distribution. On the other hand, the quench rate affects the pore size distribution but only causes a minor shift in the fractal dimension. ©2008 American Institute of Physics
History: Received 21 November 2007; accepted 16 May 2008; published 20 June 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/234707/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.43.Gt
    Structure of powders and porous materials
  • YEAR: 2008

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0021-9606 (print)   1089-7690 (online)
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