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Title

A REVIEW ON APPLICATION OF MOLECULAR DYNAMIC SIMULATION METHODS IN STUDY THE GAS DIFFUSION PROPERTIES THROUGH POLYMERIC NANOCOMPOSITES

Pages

 Start Page 48 | End Page 58

Abstract

 Investigation and optimization of polymeric nanocomposite properties including gas DIFFUSION and barrier properties requires characterization study at the molecular level. Experimental methods at this scale are time consuming, expensive and in most cases associated with many experimental errors. Simulation approaches including molecular dynamics simulation (MDS) are very appropriate, fast and low expense alternatives for this purpose to study the properties at nanometric length scale. In this article, the structures of polymer-filled nanocomposites are described at molecular level, and the principles of MDS are introduced. Then, the literature is surveyed in the field of MD simulation of gas DIFFUSION through polymer systems and their barrier properties. The softwares used for the study in this area is also introduced, classified and compared. The trend of the number of published papers during the last decade on this subject are finally described and discussed.

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