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Received July 13, 2017
Accepted December 12, 2017
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
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Treatment of penicillin with supercritical water oxidation: Experimental study of combined ReaxFF molecular dynamics
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
Korean Journal of Chemical Engineering, April 2018, 35(4), 900-908(9), 10.1007/s11814-017-0341-5
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Abstract
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.
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References
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Cha JM, Yang S, Carlson KH, J. Chromatogr. A, 1115, 46 (2006)
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Qian L, Wang S, Xu D, Guo Y, Tang X, Wang L, Water Res., 89, 118 (2016)
Sogut OO, Akgun M, J. Chem. Technol. Biotechnol., 85(5), 640 (2010)
Vadillo V, Garcia-Jarana MB, Sanchez-Oneto J, Portela JR, de la Ossa EJM, J. Chem. Technol. Biotechnol., 86(8), 1049 (2011)
Loppinet-Serani A, Aymonier C, Cansell F, J. Chem. Technol. Biotechnol., 85(5), 583 (2010)
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van Duin ACT, Dasgupta S, Lorant F, Goddard WA, J. Phys. Chem. A, 105(41), 9396 (2001)
Han Y, Jiang D, Zhang J, Li W, Gan Z, Gu J, FRONT. Chem. Sci. Eng., 1, 16 (2016)
Zhang JL, Weng XX, Han Y, Li W, Cheng JY, Gan ZX, Gu JJ, Fuel, 108, 682 (2013)
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Salmon E, van Duin ACT, Lorant F, Marquaire PM, Goddard WA, Org. Geochem, 40, 1195 (2009)
Chen B, Wei XY, Yang ZS, Liu C, Fan X, Qing Y, Zong ZM, Energy Fuels, 26(2), 984 (2012)
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Savage PE, Chem. Rev., 99(2), 603 (1999)
Wang SZ, Guo Y, Wang LA, Wang YZ, Xu DH, Ma HH, Fuel Process. Technol., 92(3), 291 (2011)
Gopalan S, Savage PE, AIChE J., 41(8), 1864 (1995)
Koo M, Lee WK, Lee CH, Chem. Eng. Sci., 52(7), 1201 (1997)
Li L, Chen P, Gloyna EF, AIChE J., 37, 1687 (1991)
Lee DS, Gloyna EF, Li L, J. Supercrit. Fluids, 3, 249 (1990)
Segond N, Matsumura Y, Yamamoto K, Ind. Eng. Chem. Res., 41(24), 6020 (2002)
Akiya N, Savage PE, Chem. Rev., 102(8), 2725 (2002)
Gong WJ, Li F, Xi DL, Water Environ. Res., 80, 186 (2008)
Gopalan S, Savage PE, AIChE J., 41(8), 1864 (1995)
DiNaro JL, Tester JW, Howard JB, Swallow KC, AIChE J., 46(11), 2274 (2000)
Rice SF, Croiset E, Ind. Eng. Chem. Res., 40(1), 86 (2001)
Savage PE, Yu JL, Stylski N, Brock EE, J. Supercrit. Fluids, 12(2), 141 (1998)
Ma H, Ma J, J. Chem. Phys., 135, 054504 (2011)
Zhang J, Weng X, Han Y, Li W, Gan Z, Gu J, J. Energy Chem., 22, 459 (2013)
Sema-Galvis EA, Silva-Agredo J, Giraldo AL, Florez OA, Torres-Palma RA, Chem. Eng. J., 284, 953 (2016)
Shukla M, Susa A, Miyoshi A, Koshi M, J. Phys. Chem. A, 112(11), 2362 (2008)
Comandini A, Malewicki T, Brezinsky K, J. Phys. Chem. A, 16, 2409 (2012)
Gong Y, Guo Y, Wang S, Song W, Water Res., 100, 116 (2016)
Fujii T, Hayashi R, Kawasaki S, Suzuki A, Oshima Y, J. Supercrit. Fluids, 58(1), 142 (2011)
Kida Y, Class CA, Concepcion AJ, Timko MT, Green WH, Phys. Chem. Chem. Phys., 16, 9220 (2014)
Meng N, Jiang DD, Liu Y, Gao ZY, Cao YQ, Zhang JL, Gu JJ, Han Y, Fuel, 186, 394 (2016)
Wang J, He F, Li Y, Sun H, RSC Adv., 6, 93260 (2016)
