Journal of Polymer Research

, 25:43 | Cite as

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

  • Yong Yi
  • Peng Bi
  • Xiaofeng Zhao
  • Lili Wang


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.


Molecular dynamics Diffusion Polystyrene 



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.


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© 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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