Journal of Polymer Research

, 25:43 | Cite as

Molecular dynamics simulation of diffusion of hydrogen and its isotopic molecule in polystyrene

ORIGINAL PAPER
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Abstract

Polystyrene is one of the target materials used in Inertial Confinement Fusion (ICF). Molecular dynamics simulations are performed in this report to study the diffusion of gases, including hydrogen and its isotopic molecule under normal temperature and pressure. According to the Mean Square Displacement (MSD) of the gas moving in polystyrene, the diffusion coefficient of hydrogen, deuterium and tritium in different molecular weight polystyrene were obtained. The calculated diffusion coefficients agree well with the results of former simulation studies. The diffusion coefficients of polystyrene of the same molecular weight gradually decrease along with the increase of mass fraction of hydrogen isotopes (hydrogen, deuterium and tritium). The study also finds that diffusion coefficients will decrease along with the increasing of polystyrene molecular weight. Moreover, the pair correlation functions, cohesive energy density and fractional free volume were studied corresponding to hydrogen isotopes diffusion coefficients.

Keywords

Molecular dynamics Diffusion Polystyrene 
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Notes

Acknowledgements

Acknowledge University of Science and Technology and China Academy of Engineering Physics institute of Calculations. Acknowledge the individuals who were by our side both professionally and personally during this study.

References

  1. 1.
    Reichelt JMA (1985) Laser target fabrication activities in the United Kingdom. J Vac Sci Technol A3(3):–1245, 1246Google Scholar
  2. 2.
    Kucukpinar E, Doruker P (2003) Molecular simulations of small gas diffusion and solubility in copolymers of styrene. Polymer 44:3607–3620CrossRefGoogle Scholar
  3. 3.
    Meunier M (2005) Diffusion coefficients of small gas molecules in amorphouscis-1,4-polybutadiene estimated by molecular dynamics simulations. J Chem Phys 123:134906CrossRefGoogle Scholar
  4. 4.
    Han J, Boyd RH (1997) Molecular packing and small-penetrant diffusion in polystyrene: a molecular dynamics simulation study. Polymer 37(10):1797–1804CrossRefGoogle Scholar
  5. 5.
    Mozaffari F, Eslami H, Moghadasi J (2010) Molecular dynamics simulation of diffusion and permeation of gasesin polystyrene. Polymer 51:300–307CrossRefGoogle Scholar
  6. 6.
    Van der Geer J, Hanraads JAJ, Lupton RA (2000) The art of writing a scientific article. J Sci Commun 163:51–59Google Scholar
  7. 7.
    Fried JR, Ren P (2000) The atomistic simulation of the gas permeability of poly(organophosphazenes). Part 1. Poly(dibutoxyphosphazenes). Comput Theor Polym Sci 10:447–463CrossRefGoogle Scholar
  8. 8.
    Mettam GR, Adams LB (1999) How to prepare an electronic version of your article. In: introduction to the electronic age. E-publishing Inc., New York, pp 281–304Google Scholar
  9. 9.
    Berry GC, Fox TG (1968) The viscosity of polymers and their concentrated solutions. Fortschritte der Hochpolymeren-Forschung. Springer Berlin Heidelberg, Heidelberg, pp 261–357 Google Scholar
  10. 10.
    Trohalaki S, Kloczkowski A, Mark JE, Rigby D, Rigby D, Roe RJ (1991) Estimation of diffusion coefficients for small molecular penetrants in amorphouspolyethylene. In: computer simulation of polymers, vol 32. Prentice hall, Englewood cliffs, p 220Google Scholar
  11. 11.
    Einstein A (1905) On the movement of small particles in a stationary liquid demanded by the molecular–kinetic theory of heat. Ann Phys 17:549CrossRefGoogle Scholar
  12. 12.
    Meunier M (2005) Diffusion coefficients of small gas molecules in amorphous cis-1,4-polybutadiene estimated by molecular dynamics simulations. J Chem Phys 123:134906CrossRefGoogle Scholar
  13. 13.
    Andersen HC (1980) Molecular dynamics simulations at constant pressure and/or temperature. J Chem Phys 72:2384–2393CrossRefGoogle Scholar
  14. 14.
    Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR (1984) Moleculardynamics with coupling to an external bath. J Chem Phys 81:3684–3690CrossRefGoogle Scholar
  15. 15.
    Boyd RH (1989) An off-lattice constant-pressure simulation of liquid polymethylene. Macromolecules 22:2477–2481CrossRefGoogle Scholar
  16. 16.
    van Krevelen DW, te Nijenhuis K (2009) Properties of polymers their correlation with chemical structure; their numerical estimation and prediction from additive group contribution. Properties of polymers, 3rd ed. Elsevier Science Technology, United KingdomGoogle Scholar
  17. 17.
    Connolly ML (1985) Computation of molecular volume. J Am Chem Soc 107:1118–1124CrossRefGoogle Scholar
  18. 18.
    Brandrup J, Immergut EH, Grulke EA (1999) Polymer handbook 4th edn. Wiley, CanadaGoogle Scholar

Copyright information

© Springer Science+Business Media B.V., part of Springer Nature 2018

Authors and Affiliations

  1. 1.School of Material Science and EngineeringSouthwest University of Science and TechnologyMianyangPeople’s Republic of China
  2. 2.Joint Laboratory for Extreme Conditions Matter PropertiesSouthwest University of Science and TechnologyMianyangPeople’s Republic of China
  3. 3.Institute of Computer ApplicationChina Academy of Engineering PhysicsMianyangPeople’s Republic of China

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