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

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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.

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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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$35.00

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