Antibiotic degradation: A microscopic look at molecular dynamics

• Published in: E3S web of conferences Vol. 630; p. 1015
• Main Authors: Liu, Keliang, Zang, Yuanfu, Fu, Dexin, Liang, Xianjun
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Les Ulis EDP Sciences 01.01.2025
• Subjects: Aldehydes; Antibiotics; Benzene; Carbon; Chemical reactions; Decomposition; Decomposition reactions; Degradation; Dehydrogenation; Hydroxyl groups; Low temperature; Molecular dynamics; Organic compounds; Ring structures; Simulation; Sulfamethazine; Sulfonamides
• ISSN: 2267-1242; 2555-0403; 2267-1242
• DOI: 10.1051/e3sconf/202563001015

In this paper, the effects of active substances in low-temperature plasmas on macromolecular organic compounds are studied by molecular dynamics simulation and reaction force field simulation. Sulfonamide antibiotics were selected as the study subjects. The decomposition process of sulfamethazine at each step is shown at the microscopic level. The ultimate goal is to find a way to degrade antibiotics without pollution, so as to protect the ecological environment. The simulation results show that the sulfamethazine molecule is dehydrogenated into a ring containing nitrogen and a ring containing carbon. The C=N bond of the former will be broken during the simulation, and the product will continue to react with the active particles. Although the carbon-containing ring of the latter is relatively stable and difficult to destroy, the H element on the ring will be replaced by a hydroxyl group to form a new substance, which will continue to react further with other active particles to promote the decomposition of the ring. The benzene ring structure may be broken down into smaller and simpler organic compounds such as short-chain hydrocarbons, aldehydes, or other small molecules. This process not only contributes to the degradation of organic pollutants, but also provides a basis for the development of new chemical reaction pathways and material modification technologies.