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Structural characteristics and sodium penetration behaviors in anthracite cathodes: a combination study using Monte Carlo and molecular dynamics simulations

  • Carbon Letters
  • Abbr : Carbon Lett.
  • 2020, 30(3), pp.259-269
  • DOI : 10.1007/s42823-019-00094-0
  • Publisher : Korean Carbon Society
  • Research Area : Natural Science > Natural Science General > Other Natural Sciences General
  • Received : June 24, 2019
  • Accepted : November 29, 2019
  • Published : June 1, 2020

Daoush Walid M. 1 Li Jiaqi 1 Zhang Hongliang 1 Li Tianshuang 1 Xiao Jin 1

1Central South University

Accredited

ABSTRACT

In aluminum electrolysis, sodium penetration into carbon cathodes is considered as the main cause of cell failure and ef�ciency loss, but the detailed mechanism is still not defnitely clear. Since the macroscopic properties of material depend on the microscopic structures, a large-scale atomistic model of anthracite cathodes was constructed to represent several important structural characteristics. Combined with Monte Carlo and molecular dynamics simulations, the adsorption and difusion behaviors of sodium were investigated, respectively. The results suggest that sodium adsorption mainly occurs in the larger micro-pores with the range of 10–19 Å, while it accords well with to type-I Langmuir adsorption model. The sodium is found to be preferentially adsorbed in arch-like structures with 5- or 7-membered rings or around heteroatom, especially oxygen. Moreover, the movements of sodium through carbon matrix mainly depend on the continuous difusive motion while most sodium particles tend to be trapped in voids with small mobility. The calculated transport difusion coefcient is equal to 6.132 × 10−10 m2 /s, which is in outstanding agreement with experimental results. This fundamental research would contribute to the understanding of sodium penetration mechanism and the optimization of cathode industry in the f

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