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Theoretical calculation on permeation of gas molecules through crystalline poly (p-xylylene) (PPX) films

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Abstract

Molecular mechanics (MM) and the gradually reduced size (GRS) techniques were used to construct the crystalline poly-p-xylylene (PPX) films, including PPX N, PPX C and PPX D. The corresponding chain-end area of crystalline PPX films provides enough free volumes for adsorbing and transferring gas molecules. Then, the permeable properties of gases were calculated using Grand Canonical Monte Carlo (GCMC), NVT-Molecular Dynamics (MD) and cluster analysis methods. The calculated diffusion coefficients are in the same order of magnitude over a range of temperatures and pressures. And there is no permeation property of gases in the inner part of the crystalline PPX films.

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References

  1. Strel’tsov D R, Grigor’ev E I, Dmirtryakov P V, et al. Initial stages of growth of poly (p-xylylene) coatings: AFM study. Poly sci ser A, 2009, 51(8): 881–890

    Article  Google Scholar 

  2. Shih C Y, Chen Y, Tai Y C. Parylene strengthened thermal isolation technology for microfluidic system-on-chip applications. Sensor actuat A, 2006, 126(1): 270–276

    Article  Google Scholar 

  3. Musaev O R, Scott P, Wrobel J M, et al. UV laser ablation of parylene films from gold substrates. J Mater Sci, 2011, 46(1): 183–18

    Article  Google Scholar 

  4. Ahn J, Chung W J, Pinnau I, et al. Gas transport behavior of mixed-matrix membranes composed of silica nanoparticles in a polymer of intrinsic microporosity (PIM-1). J Membrane Sci, 2010, 346(2): 280–287

    Article  Google Scholar 

  5. Neyertz S, Brown D. Influence of system size in molecular dynamics simulations of gas permeation in glassy polymers. Macromolecules, 2004, 37(26): 10109–10122

    Article  Google Scholar 

  6. Komarov P V, Veselov I N, Chu P P, et al. Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone) and Nafion. Chem Phys Lett, 2010, 487(4–6): 291–296

    Article  Google Scholar 

  7. Troisi A, Orlandi G. Dynamics of the intermolecular transfer integral in crystalline organic semiconductors. J Phys Chem A, 2006, 110(11): 4065–4070

    Article  Google Scholar 

  8. Suh M P, Moon H R, Lee E Y, et al. A redox-active two-dimensional coordination polymer: preparation of silver and gold nanoparticles and crystal dynamics on guest removal. J Am Chem Soc, 2006, 128(14): 4710–4718

    Article  Google Scholar 

  9. Smalara K, Giełdo A, Bobrowski M, et al. Theoretical study of polymerization mechanism of p-xylylene based polymers. J Phys Chem A, 2010, 114(12): 4296–4303

    Article  Google Scholar 

  10. Yang X D, Wang L J, Wang C L, et al. Influences of crystal structures and molecular sizes on the charge mobility of organic semiconductors: oligothiophenes. Chem Mater, 2008, 20(9): 3205–3211

    Article  Google Scholar 

  11. Chen Y, Liu Q L, Zhu A M, et al. Molecular simulation of CO2/CH4 permeabilities in polyamide-imide isomers. J Membrane Sci, 2010, 348(1–2): 204–212

    Article  Google Scholar 

  12. Lu C H, Ni S J, Chen W K, et al. A molecular modeling study on small molecule gas transportation in poly (chloro-p-xylylene). Comput Mater Sci, 2010, 49(1): 565–569

    Article  Google Scholar 

  13. Shih C Y, Harder T A, Tai Y C. Yield strength of thin flim parylene C. Microsyst Tech, 2004, 10(5): 407–411

    Article  Google Scholar 

  14. Chang K S, Tung C C, Wang K S, et al. Free volume analysis and gas transport mechanisms of aromatic polyimide membranes: a molecular simulation study. J Phys Chem B, 2009, 113(29): 9821–9830

    Article  Google Scholar 

  15. Fox T G, Flory P J. Second order transition temperatures and telated properties of polystyrene, I. Influence of molecular weight. J Appl Phys., 1950, 21(6): 581–591

    Article  Google Scholar 

  16. Gurnee E F. Theory of irientation and double refraction in polymers. J Appl Phys, 1954, 25(10): 1232–1240

    Article  Google Scholar 

  17. Lim F, Ke L, Wang W. Correlation between dark spot growth and pinhole size in organic light-emitting diodes. Appl Phys Lett, 2001, 78(15): 2116–2118

    Article  Google Scholar 

  18. Seiji I, Masaki T, Masayoshi O, et al. Structural analysis of β form poly (p-xylylene) starting form a high resolution image. Polymer, 1983, 24(9): 1155–1161

    Article  Google Scholar 

  19. Milman V, Refson K, Clark S J, et al. Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation. J Mol Struct: Theochem, 2010, 954(1–3): 22–35

    Article  Google Scholar 

  20. Fried J R, Akhavi M S, Mark J E. Molecular simulation of gas permeability: poly (2,6-dimethyl-1, 4-phenylene oxide). J Membrane Sci, 1998, 149(1): 115–126

    Article  Google Scholar 

  21. Dafflon B, Irving J, Holliger K. Simulated annealing based conditional simulation for the local-scale characterization of heterogeneous aquifers. J Appl Geophys, 2009, 68(1): 60–70

    Article  Google Scholar 

  22. Gorham W F. A New, general synthetic method for the preparation of linear poly-p-xylylene. J Polym Sci Part A-1: Polym Chem, 1966, 4(12): 3027–3039

    Article  Google Scholar 

  23. Akihiko T, Norlakl F, Kolchl H, et al. Permeation of gases across the poly (chloro-p-xylylene). J Appl Polym Sci, 1994, 54(2): 219–229

    Article  Google Scholar 

  24. Demirel M C. Emergent properties of spatially organized poly (p-xylylene) films fabricated by vapor deposition. Coll Sur A, 2008, 321(1–3): 121–124

    Article  Google Scholar 

  25. Huang H L, Xu Y G, Yee L H. Effects of film thickness on moisture sorption, glass transition temperature and morphology of poly (chloro-p-xylylene) film. Polymer, 2005, 46(16): 5949–5955

    Article  Google Scholar 

  26. Merchant M E. Mechanics of the metal cutting process. II. Plasticity conditions in orthogonal cutting. J Appl Phys, 2009, 16(1): 267–275

    Google Scholar 

  27. Fundeanu I, Klee D, Kwakernaak A, et al. The effect of substituted poly (p-xylylene) on the quality of bonded joints when used as a primer replacement. Int J Adhesion & Adhesives, 2010, 30(2): 111–116

    Article  Google Scholar 

  28. Cavlek T V, Margan I G, Lepej S Z, et al. Seroprevalence, risk factors, and hepatitis C virus genotypes in groups with high-risk sexual behavior in Croatia. J Med Virol, 2009, 81(8): 1348–1353

    Article  Google Scholar 

  29. Song M X, Bian L, Zhou T L, et al. The adsorption capacity of clinoptilolite for nuclide strontium ions. J Sci Confer Pro, 2009, 1: 163–166

    Article  Google Scholar 

  30. Hu H X, Li X C, Fang Z M, et al. Small molecule gas sorption and diffusion in coal: Molecular simulation. Energy, 2010, 35(7): 2939–2944

    Article  Google Scholar 

  31. Jang C, Han B. Analytical and molecular simulation study of water condensation behavior in mesopores with closed ends. J Chem Phys, 2010, 132(10): 104702–104710

    Article  Google Scholar 

  32. Qin W, Li X, Bian W W, et al. Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces. Biomaterials, 2010, 31(5): 1007–1016

    Article  Google Scholar 

  33. Pavel D, Shanks R. Molecular dynamics simulation of diffusion of O2 and CO2 in blends of amphous poly (ethylene terephthalate) and related polyesters. Polymer, 2005, 46(16): 6135–6147

    Article  Google Scholar 

  34. Sommer J, Herzig C. Direct determination of grain-boundary and dislocation self-diffusion coefficients in silver from experiments in type-C kinetics. J Appl Phys., 2009, 72(7): 2758–2766

    Article  Google Scholar 

  35. Bezus A G, Kiselev A V, Lopatkin A A, et al. Molecular statistical calculation of thermodynamic characteristics of ethane adsorption by zeolites Nax and Nay. J Coll Int Sci, 1973, 45(2): 386–395

    Article  Google Scholar 

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Bian, L., Shu, Y., Xu, J. et al. Theoretical calculation on permeation of gas molecules through crystalline poly (p-xylylene) (PPX) films. Sci. China Technol. Sci. 56, 40–47 (2013). https://doi.org/10.1007/s11431-012-5068-2

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  • DOI: https://doi.org/10.1007/s11431-012-5068-2

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