Perfluorooctanesulfonic acid Sorption onto Polyethylene Microplastics: A Simulation-Driven Response Surface Optimization via Central Composite Design
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This study demonstrates the application of response surface modeling within a Central Composite Design (CCD) to optimize the sorption processes of perfluorooctanesulfonic acid (PFOS) onto polyethylene microplastics (PE MPs), using simulation-based data from Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The investigation intricately analyzes the complex interactions governing sorption phenomena (i.e. temperature and PFOS loading counts) with responses such as sorption energy, sorption density, and binding energy, employing RSM within a CCD framework. The optimization process established that the PE MPs sorption energy and sorption density were significantly dependent on PFOS loading counts in an aqueous environment. The result provides that at elevated temperature binding energy of PE MPs to Per- and polyfluoroalkyl substances was also dependent on PFOS loading counts due to associated low sensitivity temperature in the system. Optimal conditions are unveiled, enhancing sorption energy by -181.89 Kcal/mol, binding energy by -161.02 Kcal/mol, and sorption density by 1.42 g/cm³. The interaction of temperature and PFOS loading count is thoroughly examined, revealing their respective influences on sorption dynamics. These findings significantly advance our comprehension of PFOS sorption processes, fostering improved strategies for environmental remediation involving microplastic-driven sorption phenomena.
Agboola, O. D., & Benson, N. U. (2021). Physisorption and Chemisorption Mechanisms Influencing Micro (Nano) Plastics-Organic Chemical Contaminants Interactions: A Review. Frontiers in Environmental Science, 9, 678574.
Allouss, D., Essamlali, Y., Amadine, O., Chakir, A., & Zahouily, M. (2019). Response surface methodology for optimization of methylene blue adsorption onto carboxymethyl cellulose-based hydrogel beads: adsorption kinetics, isotherm, thermodynamics and reusability studies. RSC Advances, 9(65), 37858–37869. https://doi.org/10.1039/c9ra06450h
Babut, M.; Labadie, P.; Simonnet-Laprade, C.; Munoz, G.; Roger, M.; Ferrari, B.; Budzinski, H.; Sivade, E. (2017): Per-and poly-fluoroalkyl compounds in freshwater fish from the Rhône River: Influence of fish size, diet, prey contamination and biotransformation. Science of The Total Environment, 605, 38–47.
Bahrami, M., Mohammad, J.A., Sara, R., Mohamadreza, M. (2024). The removal of methylene blue from aqueous solutions by polyethylene microplastics: Modeling batch adsorption using random forest regression. Alexandria Engineering Journal, 95, 101-113. https://doi.org/10.1016/j.aej.2024.03.100
Bakir A, Rowland SJ, Thompson RC (2014) Enhanced desorption of persistent organic pollutants from microplastics under simulated physiological conditions. Environ Pollut 185, 16–23. https://doi.org/10.1016/j.envpol.2013.10.007
Campanale, C., Massarelli, C., Savino, I., Locaputo, V., & Uricchio, V. F. (2020). A Detailed Review Study on Potential Effects of Microplastics and Additives of Concern on Human Health. International Journal of Environmental Research and Public Health, 17(4), 1212. https://doi.org/10.3390/ijerph17041212
Cheng, Y., Mai, L., Lu, X., Li, Z., Guo, Y., Chen, D., & Wang, F. (2021). Occurrence and abundance of poly- and perfluoroalkyl substances (PFASs) on microplastics (MPs) in Pearl River Estuary (PRE) region: Spatial and temporal variations. Environmental Pollution, 281, 117025. https://doi.org/10.1016/j.envpol.2021.117025
Connolly M. L., (1983). Analytical molecular surface calculation. Journal of Applied Crystallography, 16(5), 548–558. https://doi.org/doi:10.1107/s0021889883010985
Cormier, B., Borchet, F., Kärrman, A., Szot, M. R., Yeung, L. W. Y. & Keiffer, S. H. (2022). Sorption and desorption kinetics of PFOS to pristine microplastic. Environ Sci Pollut Res, 29, 4497–4507. https://doi.org/10.1007/s11356-021-15923-x
Cunningham, E. M., Ehlers, S. M., Kiriakoulakis, K., Schuchert, P., Jones, N. H., Kregting, L., Woodall, L. C., & Dick, J. T. A. (2022). The accumulation of microplastic pollution in a commercially important fishing ground. Scientific Reports, 12(1), 4217. https://doi.org/10.1038/s41598-022-08203-2
Cverenkárová, K., Valachovičová, M., Mackuľak, T., Žemlička, L., & Bírošová, L. (2021). Microplastics in the Food Chain. Life (Basel, Switzerland), 11(12), 1349. https://doi.org/10.3390/life11121349
Enyoh C.E. and Wang Q. (2022): Combined experimental and molecular dynamics removal processes of contaminant phenol from simulated wastewater by polyethylene terephthalate microplastics. Environmental Technology. 45(6), 1183–1202. https://doi.org/10.1080/09593330.2022.2139636
Enyoh C.E., Qingyue Wang, Weiqian Wang, Tanzin Chowdhury, Mominul Haque Rabin, Md. Rezwanul Islam, Guo Yue, Lin Yichun & Kai
Xiao (2022a): Sorption of Per- and Polyfluoroalkyl Substances (PFAS) using Polyethylene (PE) microplastics as adsorbent: Grand Canonical Monte Carlo and Molecular Dynamics (GCMC-MD) studies, International Journal of Environmental Analytical Chemistry, https://doi.org/10.1080/03067319.2022.2070016
Enyoh, C.E, Wang, Q., Prosper O. (2022b). Response Surface Methodology for modeling the Adsorptive uptake of Phenol from Aqueous solution Using Adsorbent Polyethylene Terephthalate Microplastics. Chemical Engineering Journal Advances, 12, 100370. https://doi.org/10.1016/j.ceja.2022.100370
Enyoh, C.E.; Ovuoraye, P.; Wang, Q.; Wang, W. (2023a): Examining the Impact of Nanoplastics and PFAS Exposure on Immune Functions through Inhibition of Secretory Immunoglobin A in Human Breast Milk Examining the Impact of Nanoplastics and PFAS Exposure on Immune Functions through Inhibition of Secretory Immunoglobin A in Human Breast Milk. Journal of Hazardous Materials, 459, 132103. https://doi.org/10.1016/j.jhazmat.2023.132103
Enyoh, C.E.; Wang, Q.; (2023) Adsorption and toxicity characteristics of ciprofloxacin on differently prepared polyethylene terephthalate microplastics from both experimental and theoretical perspectives. Journal of Water Process Engineering, 53, 103909. https://doi.org/10.1016/j.jwpe.2023.103909
Enyoh, C.E.; Wang, Q.; Senlin, L. (2023b) Optimizing the Efficient Removal of Ciprofloxacin from Aqueous Solutions by Polyethylene Terephthalate Microplastics using Multivariate Statistical Approach. Chemical Engineering Science, 278 (12), 118917. https://doi.org/10.1016/j.ces.2023.118917
Erni-Cassola, G., Zadjelovic, V., Gibson, M. I., & Christie-Oleza, J. A. (2019). Distribution of plastic polymer types in the marine environment; A meta-analysis. Journal of Hazardous Materials, 369, 691–698. https://doi.org/10.1016/j.jhazmat.2019.02.067
European Chemical Agency. n.d. (2023, May 5) Per- and polyfluoroalkyl substances (PFAS). https://echa.europa.eu/hot-topics/perfluoroalkyl-chemicals-pfas
Evans S., David A., Tasha S., Olga N. (2020). PFAS Contamination of Drinking Water Far More Prevalent Than Previously Reported. Research. https://www.ewg.org/research/national-pfas-testing#:~:text='Forever%20Chemicals',-PFAS%20are%20known&text=The%20most%20notorious%20PFAS%20compounds,water%2C%20people%20and%20the%20environment. Assessed 10/11/2023.
Ferreira, N., Thainara, V., Bruno, H., Daniela, S. T., Jessica, J., Joao, C., Joao, P., & Eduarda, P. (2023). Application of response surface methodology and box–behnken design for the optimization of mercury removal by Ulva sp. Journal of Hazardous Materials, 445 (2023) 130405. https://doi.org/10.1016/j.jhazmat.2022.130405
Hakimabadi, S. G., Taylor, A., & Pham, A. L. T. (2023). Factors Affecting the Adsorption of Per- and Polyfluoroalkyl Substances (PFAS) by Colloidal Activated Carbon. Water Research, 242, 120212. https://doi.org/10.1016/j.watres.2023.120212
Joo, S. H., Liang, Y., Kim, M., Byun, J., & Choi, H. (2021). Microplastics adsorbed contaminants: Mechanisms and Treatment. Environmental Challenges, 3, 100042. https://doi.org/10.1016/j.envc.2021.100042
Lionetto, F., & Esposito Corcione, C. (2021). An Overview of the Sorption Studies of Contaminants on Poly(Ethylene Terephthalate) Microplastics in the Marine Environment. Journal of Marine Science and Engineering, 9(4), 445. https://doi.org/10.3390/jmse9040445
Llorca, M., Schirinzi, G., Martínez, M., Barceló, D., & Farré, M. (2018). Adsorption of perfluoroalkyl substances on microplastics under environmental conditions. Environmental Pollution (Barking, Essex: 1987), 235, 680–691. https://doi.org/10.1016/j.envpol.2017.12.075
Amiri, M. J., Bahrami, M., & Dehkhodaie, F. (2019). Optimization of Hg(II) adsorption on bio-apatite based materials using CCD-RSM design: characterization and mechanism studies. Journal of Water & Health, 17(4), 556–567. https://doi.org/10.2166/wh.2019.039
Ovuoraye, P.E., Ugonabo, V.I. & Nwokocha, G.F. (2021). Optimization studies on turbidity removal from cosmetics wastewater using aluminum sulfate and blends of fishbone. SN Applied Sciences, 3, 488. https://doi.org/10.1007/s42452-021-04458-y
Scott, J. W., Gunderson, K. G., Green, L. A.,Rediske, R.R., & Steinman, A.D. (2021). Perfluoroalkylated Substances (PFAS) Associated with Microplastics in a Lake Environment. Toxics, 9, 106. https://doi.org/10.3390/toxics9050106
Teng, C., Huang, D., & Bao, J. L. (2023). A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates. The Journal of Chemical Physics, 158(2), 024112. https://doi.org/10.1063/5.0133675
Wang F, Shih KM, Li XY (2015). The partition behavior of perfluorooctanesulfonate (PFOS) and perfluorooctanesulfonamide (FOSA) on microplastics. Chemosphere, 119, 841–847. https://doi.org/10.1016/j.chemosphere.2014.08.047
Witek-Krowiak, A., Chojnacka, K., Podstawczyk, D., Dawiec, A., Pokomeda, K., (2014). Application of response surface methodology and artificial neural network methods in modelling and optimization of biosorption process. Bioresource Technology., 160, 150–160. https://doi.org/10.1016/j.biortech.2014.01.021.
Yang, H., Kang, J., Jeong, S., Park, S., Lee, C. Removal of perfluorooctanoic acid from water using peroxydisulfate/layered double hydroxide system: (2022). Optimization using response surface methodology and artificial neural network. Process Safety and Environmental Protection. 167, 368-377. https://doi.org/10.1016/j.psep.2022.09.032
Zhao, M., Huang, L., Arulmani, S. R. B., Yan, J., Wu, L., Wu, T., Zhang, H., & Xiao, T. (2022). Adsorption of Different Pollutants by Using Microplastic with Different Influencing Factors and Mechanisms in Wastewater: A Review. Nanomaterials (Basel, Switzerland), 12(13), 2256. https://doi.org/10.3390/nano12132256
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