Molecular simulation of oxygen sorption and diffusion in the poly (lactic acid)

Chinese Journal of Chemical Engineering

Volumn 21, Issue 3, 2013, Pages 301-309

  Sun, Delin ^a   Zhou, Jian ^a  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

gas diffusion; molecular dynamics; molecular simulation; polymer sorption

Indexed keywords

DIFFUSION PROCESS; DUAL-MODE SORPTION; EXPERIMENTAL DATUM; GAS DIFFUSION; GRAND CANONICAL MONTE CARLO; MOLECULAR DYNAMICS SIMULATION METHODS; MOLECULAR SIMULATIONS; ROOM TEMPERATURE;

DIFFUSION; LACTIC ACID; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; SOLUBILITY; SORPTION;

OXYGEN;

EID: 84876393690     PISSN: 10049541     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1004-9541(13)60472-7     Document Type: Article

References (37)

1. R. Datta, S.P. Tsai, P. Bonsignore, S.H. Moon, J.R. Frank "Technological and economic potential of poly(lactic acid) and lactic acid derivatives" FEMS Microbiol. Rev. 16 1995 221 231
2. L.T. Lim, R. Auras, M. Rubino "Processing technologies for poly(lactic acid)" Prog. Polym. Sci. 33 2008 820 852
3. R.E. Conn, J.J. Kolstad, J.F. Borzelleca, D.S. Dixler, L.J. Filer Jr, B.N. Ladu, M.W. Pariza "Safety assessment of polylactide (PLA) for use as a food-contact polymer" Food Chem. Toxicol. 33 1995 273 283
4. R.A. Auras, B. Harte, S. Selke, R. Hernandez "Mechanical, physical, and barrier properties of poly(lactide) films" J. Plast. Film. Sheet. 19 2003 123 135
5. H.J. Lehermeier, J.R. Dorgan, J.D. Way "Gas permeation properties of poly(lactic acid)" J. Membr. Sci. 190 2001 243 251
6. L.H. Bao, J.R. Dorgan, D. Knauss, S. Hait, N.S. Oliveira, I.M. Maruccho "Gas permeation properties of poly(lactic acid) revisited" J. Membr. Sci. 285 2006 166 172
7. N.S. Oliveira, J. Oliveira, T. Gomes, A. Ferreira, J. Dorgan, I.M. Marrucho "Gas sorption in poly(lactic acid) and packaging materials" Fluid Phase Equilib. 222-223 2004 317 324
8. J.R. Fried "Gas diffusion and solubility in poly(organophosphazenes) : Results of molecular simulation studies" J. Inorg. Organomet. Polym. Mater. 16 2006 407 418
9. 4 permeabilities in polyamide-imide isomers" J. Membr. Sci. 348 2010 204 212
10. E. Tocci, A. Gugliuzza, L.D. Lorenzo, M. Macchione, G.D. Luca, E. Drioli "Transport properties of a co-poly(amide-12-β-ethylene oxide) membrane: A comparative study between experimental and molecular modelling results" J. Membr. Sci. 323 2008 316 327
11. J. Pozuelo, M. López-González, M. Tlenkopatchev, E. Saiz, E. Riande "Simulations of gas transport in membranes based on polynorbornenes functionalized with substituted imide side groups" J. Membr. Sci. 310 2008 474 483
12. Witzke, D.R., "Introduction to properties, engineering, and prospects of polylactide polymers", Ph. D. Thesis, Michigan State University, East Lansing, Michigan (1997).
13. R.E. Drumright, P.R. Gruber, D.E. Henton "Polylactic acid technology" Adv. Mater. 12 2000 1841 1846
14. D.N. Theodorou, U.W. Suter "Detailed molecular structure of a vinyl polymer glass" Macromolecules 18 1985 1467 1478
15. N.S. Oliveira, J. Dorgan, J.A.P. Coutinho, A. Ferreira, J.L. Daridon, I.M. Marrucho "Gas solubility of carbon dioxide in poly(lactic acid) at high pressures Thermal treatment effect" J. Polym. Sci., Part B: Polym. Phys. 45 2007 616 625
16. R. Auras, B. Harte, S. Selke "An overview of polylactides as packaging materials" Macromol. Biosci. 4 2004 835 864
17. H. Sun "COMPASS: An ab initio force-field optimized for condensed-phase applications-Overview with details on alkane and benzene compounds" J. Phys. Chem. B 102 1998 7338 7364
18. M.J. Meunier "Diffusion coefficients of small gas molecules in amorphous cis-1,4-polybutadiene estimated by molecular dynamics simulations" J. Chem. Phys. 123 2005 134906
19. D.L. Sun, J. Zhou "Effect of water content on microstructures and oxygen permeation in PSiMA-IPN-PMPC hydrogel: a molecular simulation study" Chem. Eng. Sci. 78 2012 236 245
20. C.G. Tao, H.J. Feng, J. Zhou, L.H. Lv, X.H. Lu "Molecular simulation of oxygen adsorption and diffusion in polypropylene" Acta Phys. Chim. Sin. 25 2009 1373 1378
21. Z.W. Qiao, Y.L. Wu, X.W. Li, J. Zhou "Molecular simulation on the separation of water/ethanol azeotropic mixture by poly(vinyl alcohol) membrane" Fluid Phase Equilib. 302 2011 14 20
22. X.Y. Wang, A.J. Hill, B.D. Freeman, I.C. Sanchez "Structural, sorption and transport characteristics of an ultrapermeable polymer" J. Membr. Sci. 314 2008 15 23
23. Q.L. Liu, Y. Huang "Transport behavior of oxygen and nitrogen through organosilicon-containing polystyrenes by molecular simulation" J. Phys. Chem. B 110 2006 17375 17382
24. S. Kanehashi, K. Nagai "Analysis of dual-mode model parameters for gas sorption in glassy polymers" J. Membr. Sci. 253 2005 117 138
25. N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller "Equation of state calculations by fast computing machines" J. Chem. Phys. 21 1953 1087 1109
26. W.C. Swope, H.C. Andersen, P.H. Berens, K.R. Wilson "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters" J. Chem. Phys. 76 1982 637 649
27. I. Cozmuta, M. Blanco, W.A. Goddard "Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations" J. Phys. Chem. B 111 2007 3151 3166
28. D. Hofman, J. Ulbrich, D. Fritsch, D. Paul "Molecular modelling simulation of gas transport in amorphous polyimide and poly(amide imide) membrane materials" Polymer 37 1996 4773 4785
29. N.C. Karayiannis, V.G. Mavrantzas, D.N. Theodorou "Detailed atomistic simulation of the segmental dynamics and barrier properties of amorphous poly(ethylene terephthalate) and poly(ethylene isophthalate)" Macromolecules 37 2004 2978 2995
30. D.H. Weinkauf, D.R. Paul "Gas transport properties of thermotropic liquid-crystalline copolyesters. II. The effects of copolymer composition" J. Polym. Sci., Part B: Polym. Phys. 30 1992 849 937
31. g relaxations on the gas transport properties of polyesters" Polym. Eng. Sci. 22 1982 857 864
32. 2 in amorphous poly(ethylene terephthalate) and related aromatic polyesters" Polymer 44 2003 3724 6713
33. V.K. Holm, S. Ndoni, J. Risbo "The stability of poly(lactic acid) packaging films as influenced by humidity and temperature" J. Food Sci. 71 2006 E40 E44
34. J.S. Sharp, J.A. Forrest, R.A.L. Jones "Swelling of poly(DL-lactide) and polylactide-co-glycolide in humid environments" Macromolecules 34 2001 8752 8760
35. R. Auras, B. Harte, S. Selke "Effect of water on the oxygen barrier properties of poly(ethylene terephthalate) and polylactide films" J. Appl. Polym. Sci. 92 2004 1083 1790
36. 2 in PMMA: A molecular dynamics simulation study" Macromolecules 35 2002 5334 5336
37. 2 in Nafion membranes for polymer electrolyte fuel cells" Polymer 49 2008 3091 3097