화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Korean Journal of Chemical Engineering, Vol.35, No.4, 900-908, April, 2018
DOI10.1007/s11814-017-0341-5  Export Citation
Treatment of penicillin with supercritical water oxidation: Experimental study of combined ReaxFF molecular dynamics
Tengzhou Ma1, Tingting Hu2, Dandan Jiang1, Jinli Zhang1, Wei Li1, You Han1, 3, †, and Banu Örmeci2, †
  • 1School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
  • 2Department of Civil and Environmental Engineering, Carleton University, 1125 Colonel by Drive, Ottawa, Ontario K1S5B6, Canada
  • 3Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072, China
E-mail:,
Supercritical water oxidation (SCWO) of penicillin (PCN) was investigated under different operating conditions. The chemical oxygen demand (COD) removal rate could reach 99.4% at 400 °C, 24MPa, 1min and oxidation coefficient (OC) of 2. Experimental results showed that COD removal had no significant dependence on temperature and pressure variations. By contrast, COD removal could be significantly promoted with OC increasing from 0 to 2.0, but the effect was negligible as the OC further increased; similarly, longer residence time than a definite value seemed to contribute little to COD removal. Initial and deeper degradation pathways of penicillin were proposed based on the reactive force field (ReaxFF) molecular dynamics (MD) simulations. By tracing the evolution of intermediates, the migration routes of S and N during the SCWO process were obtained with H2S and NO2 produced as the corresponding products. Simulation results showed that SCW and oxidant not only accelerated the degradation by producing highly reactive radicals or molecules, but also participated in reactions by serving as H and O sources. Moreover, catalysis of water clusters in C-heteroatom bond cleavage was also observed.
Keywords:Penicillin;Supercritical Water Oxidation;ReaxFF;Molecular Dynamics Simulation;Degradation Pathway
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