Journal of Molecular Modeling

, 25:352 | Cite as

Effect of starch/CNT on biodesulfurization using molecular dynamic simulation

  • Soltan Sabaghian
  • Behnam Rasekh
  • Fatemeh YazdianEmail author
  • Marziyeh Shekarriz
  • Nabiallah Mansouri
Original Paper


Nowadays, fossil fuel is the most important source of energy. However, the sulfur oxide release through oxidation of the available sulfur and the resultant air pollution has turned into an issue. In biodesulfurization (BDS) process, the sulfur from the recalcitrant organic compounds dissolved in crude oil fractions will be removed biologically. Carbon nanotubes (CNTs) exhibit good catalytic performance in dibenzothiophene (DBT) oxidation. Molecular dynamic simulation is the best and the only way to reach this end. Through this study, molecular dynamic simulations are applied to compute the effects of starch/CNTs on BDS process of DBT during 5 ns. The changes of cell length, energy, dynamic temperature, relative concentration of DBT, and radial distribution function (RDF) in the absence and presence of starch/CNTs were investigated. Regarding to the energy diagram, the fluctuation because of temperature fluctuations reaches the stable state. The high level of the first peak in RDF diagram showed the high and long desulfurization by microorganism. All the results showed stable and reasonable equilibrium state of the system. According to the graphs, the simultaneous in the presence of starch/CNT and Rhodococcus erythropolis increase the removal efficiency of nitrate reached 85% and in the absence of nanoparticle was 35.44%.


Molecular dynamic simulations Dibenzothiophene Biodesulfurization Nanoparticle Starch/CNT 



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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Soltan Sabaghian
    • 1
  • Behnam Rasekh
    • 2
  • Fatemeh Yazdian
    • 3
    Email author
  • Marziyeh Shekarriz
    • 4
  • Nabiallah Mansouri
    • 1
  1. 1.Department of Environmental Science, Faculty of Natural Resources and Environment, Science and Research BranchIslamic Azad UniversityTehranIran
  2. 2.Microbiology and Biotechnology Research GroupResearch Institute of Petroleum IndustryTehranIran
  3. 3.Department of Life Science Engineering, Faculty of New Science and TechnologiesUniversity of TehranTehranIran
  4. 4.Chemical, Polymeric and Petrochemical Technology Development Division, Faculty of Downstream Technology DevelopmentResearch Institute of Petroleum IndustryTehranIran

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