Investigating the effect of starch/Fe3O4 nanoparticles on biodesulfurization using molecular dynamic simulation

  • Soltan Sabaghian
  • Fatemeh YazdianEmail author
  • Behnam RasekhEmail author
  • Marziyeh Shekarriz
  • Nabiallah Mansouri
Research Article


The application of dibenzothiophene (DBT) as a source of energy leads to air pollution. The key solution to overcome this drawback is desulfurization. Magnetic nanoparticles have shown an excellent performance in the desulfurization of dibenzothiophene. In this study, molecular dynamic (MD) simulation was considered for the first time to gain insight about the molecule interactions in the biodesulfurization (BDS) process of DBT using Rhodococcus erythropolis IGTS8, in the presence and absence of starch/magnetic nanoparticles. According to the MD simulation results, the density of the system in the presence of starch/Fe3O4 was ascending while in the absence of these nanoparticles, the density was descending. Starch/magnetic nanoparticles caused more rapid equilibrium state in the biodesulfurization process. The energy diagram showed that magnetic nanoparticles decrease the energy fluctuation and increase the difference of non-bounding energy and potential energy (8 times) compared to (BDS) without nanoparticle, which reflects higher bounded energy in the system using starch/magnetic nanoparticles. The height of RDF peak in the presence of starch/Fe3O4 was 4 times more than the RDF peak in the absence of nanoparticle. In addition, the nanoparticles decreased the fluctuations around optimal temperature in BDS up to 5% compared to other state.


Molecular dynamic simulations Dibenzothiophene Biodesulfurization Nanoparticle Starch/Fe3O4 


Supplementary material

11356_2019_6453_MOESM1_ESM.docx (1.4 mb)
ESM 1 (DOCX 1457 kb)


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Copyright information

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

Authors and Affiliations

  1. 1.Department of Environmental Science, Faculty of Natural Resources and Environment, Science and Research BranchIslamic Azad UniversityTehranIran
  2. 2.Department of Life Science Engineering, Faculty of New Science and TechnologiesUniversity of TehranTehranIran
  3. 3.Research Institute of Petroleum Industry (RIPT)TehranIran
  4. 4.Chemical, Polymeric and Petrochemical Technology Development Division, Faculty of Downstream Technology DevelopmentResearch Institute of Petroleum IndustryTehranIran
  5. 5.Department of Environmental Engineering, Faculty of Natural Resources and Environment, Science and Research BranchIslamic Azad UniversityTehranIran

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