Paper Title:
A Computational Model for Nano Scale Cavities in the Atomic Structure of Polymer Melt and Comparisons to PALS
  Abstract

In the Present Contribution the Atomistic Structure of the Polymer Melt at 300 K Is Simulated by Means of Molecular Dynamics. the Agreement with an Experimental Density Is Obtained with a Deviation Lower than 1%. the Free Volume Is Analyzed in 1,000 Structures and 6.5 X 108 Cubic Å of Molecular Space. a Model for the Free Volume Cavities Is Proposed. in the Model the Size and Number of the Cavities Can Be Scaled by Three Parameters: Probe Radius, Cavity Depth and Cavity Threshold Volume. the Experimental Values of the Nano-Sized Cavity Volumes as Well as Ortho-Positronium Lifetimes Are Obtained, as Compared to Models with Cylindrical and Spherical Geometry. a Typical Value of the Number Density of Free Volume Cavities at 0.001 Å-3 Is Obtained. the Cavities Have Typically Elongated Shape with a Side-to-Length Ratio 1:2.

  Info
Periodical
Edited by
Radosław Zaleski
Pages
15-20
DOI
10.4028/www.scientific.net/MSF.666.15
Citation
D. Račko, "A Computational Model for Nano Scale Cavities in the Atomic Structure of Polymer Melt and Comparisons to PALS", Materials Science Forum, Vol. 666, pp. 15-20, 2011
Online since
December 2010
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