Molecular dynamics simulation of three plastic additives’ diffusion in polyethylene terephthalate

References

• Begley T, Castle L, Feigenbaum A, Franz R, Hinrichs K, Lickly T, Mercea P, Milana M, O’Brien A, Rebre S, et al. 2005. Evaluation of migration models that might be used in support of regulations for food-contact plastics. Food Addit Contam: Part A. 22:73–90.
   PubMed Web of Science ®Google Scholar
• Begley TH, Biles JE, Cunningham C, Piringer O. 2004. Migration of a UV stabilizer from polyethylene terephthalate (PET) into food simulants. Food Addit Contam: Part A. 21:1007–1014.
   PubMedGoogle Scholar
• Brandsch J, Mercea P, Rüter M, Tosa V, Piringer O. 2002. Migration modelling as a tool for quality assurance of food packaging. Food Addit Contam: Part A. 19S:29–41.
   Google Scholar
• Chen ZX, Gu Q, Zou HF, Zhao TQ, Wang HY. 2007. Molecular dynamics simulation of water diffusion inside an amorphous polyacrylate latex film. J Polym Sci Part B: Pol Phys. 45:884–891.
   Web of Science ®Google Scholar
• Crank J. 1975. The mathematics of diffusion. 2nd ed. London: Oxford Press.
   Google Scholar
• Eslami H, Müeller-Plathe F. 2009b. Water permeability of poly(ethylene terephthalate): A grand canonical ensemble molecular dynamics simulation study. J Chem Phys. 131:23490423.
   Web of Science ®Google Scholar
• Eslami H, Müller-Plathe F. 2009a. Structure and mobility of poly(ethylene terephthalate): A molecular dynamics simulation study. Macromolecules. 42:8241–8250.
   Web of Science ®Google Scholar
• European Commission. 2011. Commission Regulation (EU) No. 10/2011 of 14 January 2011 on plastic materials and articles intended to come into contact with food. Official  Journal  of  the European Union. L12/75.
   Google Scholar
• European Commission. 2015. Practical guidelines on the application of migration modelling for the estimation of specific migration in support of Regulation (EU) No 10/2011 on plastic food contace materials. Joint Research Centre of the European Commission.
   Google Scholar
• Gautieri A, Vesentini S, Redaelli A. 2010. How to predict diffusion of medium-sized molecules in polymer matrices. From atomistic to coarse grain simulations. J Mol Model. 16:1845–1851.
   PubMed Web of Science ®Google Scholar
• Haldimann M, Alt A, Blanc A, Brunner K, Sager F, Dudler V. 2013. Migration of antimony from PET trays into food simulant and food: determination of Arrhenius parameters and comparison of predicted and measured migration data. Food Addit Contam: Part A. 30:587–598.
   PubMed Web of Science ®Google Scholar
• Kadam AA, Karbowiak T, Voilley A, Debeaufort F. 2015. Techniques to measure sorption and migration between smallmolecules and packaging. A critical review. J Sci Food Agric. 95:1395–1407.
   PubMed Web of Science ®Google Scholar
• Karayiannis NC, Mavrantzas VG, Theodorou DN. 2004. Detailed atomistic simulation of the segmental dynamics and barrier properties of amorphous poly(ethylene terephthalate) and poly(ethylene isophthalate). Macromolecules. 37:2978–2995.
   Web of Science ®Google Scholar
• Kawakami T, Shigemoto I. 2014. Molecular dynamics studies on the structures of polymer electrolyte membranes and diffusion mechanism of protons and small molecules. Polymer. 55:6309–6319.
   Web of Science ®Google Scholar
• Keresztes S, Tatár E, Czégény Z, Záray G, Mihucz VG. 2013. Study on the leaching of phthalates from polyethylene terephthalate bottles into mineral water. Sci Total Environ. 458:451–458.
   PubMed Web of Science ®Google Scholar
• Kim DJ, Lee KT. 2012. Analysis of specific migration of monomers and oligomers from polyethylene terephthalate bottles and trays according to the testing methods as prescribed in the legislation of the EU and Asian countries. Polym Test. 31:1001–1007.
   Web of Science ®Google Scholar
• Li B, Wang ZW, Lin QB, Hu CY. 2016. Study of the migration of stabilizer and plasticizer from polyethylene terephthalate into food simulants. J Chromatogr Sci. 54:939–951.
   PubMed Web of Science ®Google Scholar
• Liao LQ, Fu YZ, Liang XY, Mei LY, Liu YQ. 2013. Diffusion of CO2 molecules in polyethylene terephthalate/polylactide blends estimated by molecular dynamics simulations[J]. Bull Korean Chem Soc. 34:753–758.
   Web of Science ®Google Scholar
• Ling CJ, Liang XY, Fan FC, Yang Z. 2012. Diffusion behavior of the model diesel components in different polymer membranes by molecular dynamic simulation. Chem Eng Sci. 84:292–302.
   Web of Science ®Google Scholar
• Maiti M, Bhowmick AK. 2007. Effect of polymer-clay interaction on solvent transport behavior of fluoroelastomer-clay nanocomposites and prediction of aspect ratio of nanoclay. J Appl Polym Sci. 105:435–445.
   Web of Science ®Google Scholar
• Monteiro M, Nerín C, Reyes FGR. 1999. Migration of Tinuvin P, a UV stabilizer, from PET bottles into fatty-food simulants. Packag Technol Sci. 12:241–248.
   Web of Science ®Google Scholar
• Mozaffari F, Eslami H, Moghadasi J. 2010. Molecular dynamics simulation of diffusion and permeation of gases in polystyrene. Polymer. 51:300–307.
   Web of Science ®Google Scholar
• Noorjahan A, Choi P. 2015. Effect of free volume redistribution on the diffusivity of water and benzene in poly(vinyl alcohol). Chem Eng Sci. 121:258–267.
   Web of Science ®Google Scholar
• Ӧzlem KE. 2008. Acetaidehyde migration from polyethylene terephthalate bottles into carbonated beverages in Turkiye. Int J Food Sci Tech. 43:333–338.
   Web of Science ®Google Scholar
• Pan FS, Ma J, Cui L, Jiang ZY. 2009. Water vapor/propylene sorption and diffusion behavior in PVA-P(AA-AMPS) blend membranes by GC-MC and MD simulation. Chem Eng Sci. 64:5192–5197.
   Web of Science ®Google Scholar
• Pan FS, Peng FB, Lu LY, Wang JT, Jiang ZY. 2008. Molecular simulation on penetrants diffusion at the interface region of organic-inorganic hybrid membranes. Chem Eng Sci. 63:1072–1080.
   Web of Science ®Google Scholar
• Pavel D, Shanks R. 2005. Molecular dynamics simulation of diffusion of O2 and CO2 in blends of amorphous poly(ethylene terephthalate) and related polyesters. Polymer. 46:6135–6147.
   Web of Science ®Google Scholar
• Pereira LAM, Martins LFG, Ascenso JR, Morgado P, Prates Ramalho JP, Filipe EJM. 2014. Diffusion coefficients of fluorinated surfactants in water: experimental results and prediction by computer simulation. J Chem Eng Data. 59:3151–3159.
   Web of Science ®Google Scholar
• Piringer O. 1994. Evaluation of plastics for food packaging. Food Addit Contam: Part A. 11:221–230.
   PubMed Web of Science ®Google Scholar
• Ramesh N, Davis PK, Zielinski JM, Danner RP, Duda JL. 2011. Application of free-volume theory to self diffusion of solvents in polymers below the glass transition temperature: A review. J Polym Sci Part B: Pol Phys. 49:1629–1644.
   Web of Science ®Google Scholar
• Reynier A, Dole P, Humbel S, Feigenbaum A. 2001. Diffusion coefficients of additives in polymers. I. Correlation with geometric parameters. J Appl Polym Sci. 82:2422–2433.
   Web of Science ®Google Scholar
• Song YS, Koontz JL, Juskelis RO, Zhao Y. 2013. Static liquid permeation cell method for determining the migration parameters of low molecular weight organic compounds in polyethylene terephthalate. Food Addit Contam: Part A. 30:1837–1848.
   PubMed Web of Science ®Google Scholar
• Wang QF, Keffer DJ, Petrovan S, Thomas JB. 2010a. Molecular dynamics simulation of poly(ethylene terephthalate) oligomers. J Phys Chem B. 114:786–795.
   PubMed Web of Science ®Google Scholar
• Wang YH, Wang WH, Zhang ZQ, Xu LC, Li P. 2016. Study of the glass transition temperature and the mechanical properties of PET/modified silica nanocomposite by molecular dynamics simulation. Eur Polym J. 75:36–45.
   Web of Science ®Google Scholar
• Wang ZW, Wang PL, Hu CY. 2010b. Molecular dynamics simulation on diffusion of 13 kinds of small molecules in polyethylene terephthalate. Packag Technol Sci. 23:457–469.
   Web of Science ®Google Scholar
• Wang ZW, Wang PL, Hu CY. 2012. Investigation in influence of types of polypropylene material on diffusion by using molecular dynamics simulation. Packag Technol Sci. 25:329–339.
   Web of Science ®Google Scholar
• Welle F. 2013. A new method for the prediction of diffusion coefficients in poly(ethylene terephthalate). J Appl Polym Sci. 129:1845–1851.
   Web of Science ®Google Scholar
• Welle F, Franz R. 2012. Diffusion coefficients and activation energies of diffusion of low molecular weight migrants in Poly(ethylene terephthalate) bottles. Polym Test. 31:93–101.
   Web of Science ®Google Scholar
• Yan YG, Wang X, Zhang Y, Wang P, Cao XH, Zhang J. 2013. Molecular dynamics simulation of corrosive species diffusion in imidazoline inhibitor films with different alkyl chain length. Corros Sci. 73:123–129.
   Web of Science ®Google Scholar
• Zhang J, Yu WZ, Yu LJ, Yan YG, Qiao GM, Hu SQ, Ti Y. 2011. Molecular dynamics simulation of corrosive particle diffusion in benzimidazole inhibitor films. Corros Sci. 53:1331–1336.
   Web of Science ®Google Scholar
• Zhang QG, Liu QL, Chen Y, Wu JY, Zhu AM. 2009. Microstructure dependent diffusion of water-ethanol in swollen poly(vinyl alcohol): A molecular dynamics simulation study. Chem Eng Sci. 64:334–340.
   Web of Science ®Google Scholar