REACTIVE MOLECULAR DYNAMICS STUDY OF CARBAMAZEPINE DEGRADATION UNDER COLD ATMOSPHERIC PLASMA
Keywords:
Carbamazepine; cold atmospheric plasma; atomic oxygen; reactive molecular dynamics; DFTB+; oxidative degradation.Abstract
This study provides an investigation of the reactivity of the carbamazepine toward plasma-generated reactive oxygen species, particularly atomic oxygen, using reactive molecular dynamics simulations. Based on 100 initial trajectories computed via the DFTB+ method, the most frequently formed product was selected and subjected to atomic oxygen additions, modeling its transformation up to total degradation. The simulations revealed key oxidative processes, including hydroxylation, epoxide formation, ring opening and closing, fragmentation, and the release of small molecules such as CO2 and NH2. These results elucidate at the molecular level, the complex degradation pathways of carbamazepine and highlight the oxidation of carbonyl and amino groups as routes of mineralization. The identified reaction pathways show qualitative agreement with experimentally observed products following plasma treatment. The proposed computational approach offers a theoretical framework for developing efficient and controllable plasma-based degradation strategies for pharmaceutical contaminants.
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