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

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.