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Journal of Chemical Physics / Volume 130 / Issue 16 / ARTICLES / Polymers and Complex Systems

J. Chem. Phys. 130, 164908 (2009); http://dx.doi.org/10.1063/1.3117903 (12 pages)

The structure of random packings of freely jointed chains of tangent hard spheres

Nikos Ch. Karayiannis, Katerina Foteinopoulou, and Manuel Laso

Institute for Optoelectronics and Microsystems (ISOM) and ETSII, Universidad Politécnica de Madrid (UPM), José Gutiérrez Abascal 2, E-28006 Madrid, Spain

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(Received 28 November 2008; accepted 10 February 2009; published online 28 April 2009)

We analyze the structure of dense random packings of freely jointed chains of tangent hard spheres as a function of concentration (packing density) with particular emphasis placed on the behavior in the vicinity of their maximally random jammed (MRJ) state. Representative configurations over the whole density range are generated through extensive off-lattice Monte Carlo simulations on systems of average chain lengths ranging from N = 12 to 1000 hard spheres. Several measures of order are used to quantitatively describe either local structure (sphere arrangements and bonded geometry) or global behavior (chain conformations and statistics). In addition, the employed measures are used to elucidate the effect of connectivity on structure, by comparing monatomic and chain assemblies of hard spheres at the MRJ state.

© 2009 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. SYSTEMS STUDIED/SIMULATION DETAILS
  3. RESULTS
    1. Bond and torsion angle distributions
    2. Radial distribution function
    3. Chain end-to-end vector distribution
    4. Moment of inertia tensor
    5. Voronoi tessellation
    6. Orientational order
    7. Tetrahedral nature of the MRJ
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

liquid structure, liquid theory, Monte Carlo methods, statistical mechanics

PACS

  • 61.20.Ja

    Computer simulation of liquid structure

  • 61.25.-f

    Studies of specific liquid structures

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3117903

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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