Department of Environmental Science, Faculty of Natural Resources and Environment, Science and Research Branch, Islamic Azad University, Tehran, Iran.
Department of Life Science Engineering, Faculty of New Science and Technologies, University of Tehran, Tehran, Iran.
Environ Sci Pollut Res Int. 2020 Jan;27(2):1667-1676. doi: 10.1007/s11356-019-06453-8. Epub 2019 Nov 21.
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/FeO 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/FeO 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.
二苯并噻吩（DBT）作为能源的应用导致了空气污染。克服这一缺点的关键解决方案是脱硫。磁性纳米粒子在二苯并噻吩的脱硫中表现出了优异的性能。在这项研究中，首次考虑了分子动力学（MD）模拟，以深入了解罗德里格斯红球菌 IGTS8 在存在和不存在淀粉/磁性纳米粒子的情况下进行生物脱硫（BDS）过程中二苯并噻吩分子相互作用。根据 MD 模拟结果，存在淀粉/FeO 的系统密度增加，而在没有这些纳米粒子的情况下，密度下降。淀粉/磁性纳米粒子在生物脱硫过程中导致更快达到平衡状态。能量图表明，与没有纳米粒子的（BDS）相比，磁性纳米粒子降低了能量波动，增加了非键能和位能之间的差异（8 倍），这反映了使用淀粉/磁性纳米粒子的系统中具有更高的束缚能。存在淀粉/FeO 时 RDF 峰值的高度是不存在纳米粒子时 RDF 峰值的 4 倍。此外，与其他状态相比，纳米粒子将 BDS 中围绕最佳温度的波动降低了 5%。
