Molecular dynamics simulation of gas diffusion behavior in polyethylene terephthalate/aluminium/polyethylene interface

References

• Hofmann D, Fritz L, Ulbrich J, et al. Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials. Macromol Theor Simul. 2000;9:293–327.
   Web of Science ®Google Scholar
• Wang P-L, Wang Z-W, Hu C-Y, et al. Molecular dynamics simulation of diffusion coefficients of small molecules in amorphous PET. J Chem Ind Eng Soc Chin. 2009;60(8):1920–1925. Chinese.
   Google Scholar
• Lv H-L, Wang B-G, Yang J-C. Research progress of diffusion behaviors of small molecules in polymers using molecular simulation. Polym Mater Sci Eng. 2008;24(12):29–33. Chinese.
   Google Scholar
• Todica M. Algorithm for verification of the wlf theory for the diffusion of small molecules in some polymeric solutions. Int J Mod Phys B. 2012;19(27):4125–4133.
   Web of Science ®Google Scholar
• Krishna R, van Baten JM, García-Pérez E, et al. Diffusion of CH4 and CO2 in MFI, CHA and DDR zeolites. Chem Phys Lett. 2006;429(1–3):219–224.10.1016/j.cplett.2006.08.015
   Web of Science ®Google Scholar
• Sridhar S. Separation of carbon dioxide from natural gas mixtures through polymeric membranes – a review. Sep Purif Rev. 2007;36(2):113–174.10.1080/15422110601165967
   Web of Science ®Google Scholar
• Rausch JL, Schulz TC, Danner RP. Solubility and diffusivity of cyclohexane in high density polyethylene. J Appl Polym Sci. 2012;124(5):4315–4321.10.1002/app.v124.5
   Web of Science ®Google Scholar
• Belkova AA, Sergeeva AI, Apel PY, et al. Diffusion of aniline through a polyethylene terephthalate track-etched membrane. J Membr Sci. 2009;330(1–2):145–155.10.1016/j.memsci.2008.12.058
   Web of Science ®Google Scholar
• Sicardi S, Manna L, Banchero M. Diffusion of disperse dyes in PET films during impregnation with a supercritical fluid. J Supercrit Fluids. 2000;17(2):187–194.10.1016/S0896-8446(99)00055-8
   Web of Science ®Google Scholar
• Galdámez JR, Jones AT, Danner RP. Effect of water on the solubility and diffusivity of hydrocarbons in polyethylene. Polym Eng Sci. 2015;55(6):1459–1462.10.1002/pen.v55.6
   Web of Science ®Google Scholar
• Mendes M, Touze-Foltz N, Gardoni MD, et al. Diffusion of phenolic compounds through polyethylene films. Geosynth Int. 2014;21(2):137–150.10.1680/gein.14.00005
   Web of Science ®Google Scholar
• Čuček D, Perko T, Ilić L, et al. Phase equlibiria and diffusivity of dense gases in various polyethylenes. J Supercrit Fluids. 2013;78(5):54–62.
   Web of Science ®Google Scholar
• Schulz TC, Danner RP. Solubility and diffusivity of cyclo-hexane in two different polyethylenes. Polym Eng Sci. 2014;55(3):688–692.
   Web of Science ®Google Scholar
• Suppakul P, Sonneveld K, Bigger SW, et al. Diffusion of linalool and methylchavicol from polyethylene-based antimicrobial packaging films. LWT – Food Sci Technol. 2011;44(9):1888–1893.10.1016/j.lwt.2011.03.024
   Web of Science ®Google Scholar
• Rungchang S, Numthuam S, Qiu X, et al. Diffusion coefficient of antimony leaching from polyethylene terephthalate bottles into beverages. J Food Eng. 2013;115(3):322–329.10.1016/j.jfoodeng.2012.10.025
   Web of Science ®Google Scholar
• Obasi HC, Ogbobe O, Igwe IO. Diffusion characteristics of toluene into natural rubber/linear low density polyethylene blends. Int J Polym Sci. 2009;2009(8):695–711.
   Google Scholar
• Li WL, Niu YH, Wang ZG, et al. Influence of network on the interfacial diffusion of multilayer polyethylene blends. Acta Polymerica Sinica. 2012;12(9):1007–1014.10.3724/SP.J.1105.2012.12037
   Web of Science ®Google Scholar
• Rong L, Zhang G, Yang S. Molecular simulation of oxygen diffusion in polymers. Scientific Research Publishing; 2010.
   Google Scholar
• Liao LQ, Fu YZ, Liang XY, et al. Diffusion of CO2 molecules in polyethylene terephthalate/polylactide blends estimated by molecular dynamics simulations. Bull Korean Chem Soc. 2013;34(3):753–758.10.5012/bkcs.2013.34.3.753
   Web of Science ®Google Scholar
• Wang ZW. Molecular dynamics simulation on diffusion of 13 kinds of small molecules in polyethylene terephthalate. Packag Technol Sci. 2010;23(8):457–469.10.1002/pts.v23.8
   Web of Science ®Google Scholar
• Chu C-P, Jiang B-Y, Zhou M-Y, et al. Analysis on bonding strength of polymer microfluidic chip by in-mold bonding. J Cent South Univ (Sci Technol). 2015;12:4460–4468. Chinese.
   Google Scholar
• Erdtman E, Bohlén M, Ahlström P, et al. A molecular-level computational study of the diffusion and solubility of water and oxygen in carbonaceous polyethylene nanocomposites. J Polym Sci Part B: Polym Phys. 2016;54(5):589–602.10.1002/polb.v54.5
   Web of Science ®Google Scholar
• Eslami H, Müller-Plathe F. Water permeability of poly(ethylene terephthalate): A grand canonical ensemble molecular dynamics simulation study. J Chem Phys. 2009;131(23):234904.10.1063/1.3274805
   PubMed Web of Science ®Google Scholar
• Mozaffari F, Eslami H, Moghadasi J. Molecular dynamics simulation of diffusion and permeation of gases in polystyrene. Polymer 2010;51(1):300–307.10.1016/j.polymer.2009.10.072
   Web of Science ®Google Scholar
• Eslami H, Müller-Plathe F. Molecular dynamics simulation of water influence on local structure of nanoconfined polyamide-6,6. J Phys Chem B. 2011;115(32):9720–9731.10.1021/jp204423z
   PubMed Web of Science ®Google Scholar
• Allen MP, Tildesley DJ. Computer simulation of liquids. Clarendon Press, Oxford University Press, UK; 1987.
   Google Scholar
• Fu Y, Liao L, Lan Y, et al. Molecular dynamics and meso-scopic dynamics simulations for prediction of miscibility in polypropylene/polyamide-11 blends. J Mol Struct. 1012;2012(1012):113–118.
   Google Scholar
• Prathab B, Subramanian V, Aminabhavi TM. Molecular dynamics simulations to investigate polymer–polymer and polymer–metal oxide interactions. Polymer 2007;48(1):409–416.10.1016/j.polymer.2006.11.014
   Web of Science ®Google Scholar
• Sun H. COMPASS: an ab initio force-field optimized for condensed-phase applicationsoverview with details on alkane and benzene compounds. J Phys Chem B. 1998;102(38):7338–7364.10.1021/jp980939v
   Web of Science ®Google Scholar
• Özdoğan CEM, Atiş M, Güvenç ZB. Surface modification by 1 keV ion impact: molecular dynamics study of an Ar + Ni(1 0 0) collision system. Model Simul Mater Sci Eng. 2008;16(3):697-704.
   Web of Science ®Google Scholar
• Chen LJ, Qian HJ, Lu ZY, et al. An automatic coarse-graining and fine-graining simulation method: application on polyethylene. J Phys Chem B. 2006;110(47):24093–24100.10.1021/jp0644558
   PubMed Web of Science ®Google Scholar
• Gama Goicochea A, Briseño M. Application of molecular dynamics computer simulations to evaluate polymer–solvent interactions. J Coating Technol Res. 2012;9(3):279–286.10.1007/s11998-011-9364-8
   Web of Science ®Google Scholar
• Ding H, Karasawa N, Goddard WAG. Atomic level simulations on a million particles: the cell multipole method for Coulomb and London nonbond interactions. J Chem Phys. 1992;97(6):4309–4315.10.1063/1.463935
   Web of Science ®Google Scholar
• Essmann U, Perera L, Berkowitz ML, et al. A smooth particle mesh Ewald method. J Chem Phys. 1995;103(19):8577–8593.10.1063/1.470117
   Web of Science ®Google Scholar
• Darden T, York D, Pedersen L. Particle mesh Ewald: an N log( N ) method for Ewald sums in large systems. J Chem Phys. 1993;98(12):10089–10092.10.1063/1.464397
   Web of Science ®Google Scholar
• Ngai MC. Breathable laminate and method of making the same: European Patent, EP2415428[P]. 2012 Feb 2.
   Google Scholar
• Lightbody O, Aubee NDJ, Chisholm SP, et al. Poly-ethylene additive, WIPO Patent, US20140275302[P]. 2014 Sep 18.
   Google Scholar
• Zhou J, Yi Y, Hu L, et al. Diffusion of hydrogen and its isotopes in polystyrene-Cu interface. High Power Laser Part Beams. 2013;25(5):1179–1183. Chinese.10.3788/HPLPB
   Google Scholar
• Davies M, Clemett C. Molecular dynamics simulations of the chain dynamics in monodisperse oligomer melts and of the oligomer tracer diffusion in an entangled polymer matrix. J Chem Phy. 2010;132(19):96–96.
   Web of Science ®Google Scholar
• Pavel D, Shanks R. Molecular dynamics simulation of diffusion of O2 and CO2 in amorphous poly(ethylene terephthalate) and related aromatic polyesters. Polymer 2003;44(21):6713–6724.10.1016/j.polymer.2003.08.016
   Web of Science ®Google Scholar
• Madkour TM. Development of the molecular design rules of ultra-permeable poly[1-(trimethylsilyl)-1-propyne] membranes. Polymer 2000;41(20):7489–7497.10.1016/S0032-3861(00)00083-5
   Web of Science ®Google Scholar
• Zielinski JM. Predicting polymer/solvent diffusion coefficients using free-volume theory. AIChE J. 1992;38(3):405–415.10.1002/(ISSN)1547-5905
   Web of Science ®Google Scholar
• Börjesson A, Erdtman E, Ahlström P, et al. Molecular modelling of oxygen and water permeation in polyethylene. Polymer 2013;54(12):2988–2998.10.1016/j.polymer.2013.03.065
   Web of Science ®Google Scholar
• Jawalkar SS. Molecular dynamics simulations to compute diffusion coefficients of gases into polydimethylsiloxane and poly{(1,5- naphthalene)-co-[1,4-durene-2,2′-bis(3,4-dicarboxyl phenyl)hexafluoropropane diimide]}. Polym Int. 2007;56(7):928–934.10.1002/(ISSN)1097-0126
   Web of Science ®Google Scholar
• Pavel D, Shanks R. Molecular dynamics simulation of diffusion of O2 and CO2 in blends of amorphous poly(ethylene terephthalate) and related polyesters. Polymer 2005;46(16):6135–6147.10.1016/j.polymer.2005.05.085
   Web of Science ®Google Scholar
• Zumailan A, Dargent E, Saiter JM. Characterization of polyethylene terephthalate films drawn in hot water. Polym Eng Sci. 2004;44(2):223–230.10.1002/(ISSN)1548-2634
   Web of Science ®Google Scholar
• Shigetomi T, Tsuzumi H, Toi K, et al. Sorption and diffusion of water vapor in poly(ethylene terephthalate) film. J Appl Polym Sci. 2015;76(1):67–74.
   Web of Science ®Google Scholar
• Kloppers MJ, Bellucci F, Latanision RM, et al. Transport and dielectric properties of poly(ethylene terephthalate) as determined via electrochemical techniques. J Appl Polym Sci. 1993;48(12):2197–2205.10.1002/app.1993.070481213
   Web of Science ®Google Scholar
• Fried JR. Molecular simulation of gas permeability: poly(2,6-dimethyl-1,4-phenylene oxide). J Membr Sci. 1998;149(1):115–126.10.1016/S0376-7388(98)00151-3
   Web of Science ®Google Scholar
• Gautieri A, Vesentini S, Redaelli A. How to predict diffusion of medium-sized molecules in polymer matrices. From atomistic to coarse grain simulations. J Mol Model. 2010;16(12):1845–1851.10.1007/s00894-010-0687-7
   PubMed Web of Science ®Google Scholar