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EVEBAT: A fast strategy for the examination of the empty space in polymer matrices

  1. Author:
    Curco, D.
    Zanuy, D.
    Aleman, C.

  2. Author Address

    Univ Politecn Catalunya, Dept Engn Quim, ETS Engn Ind Barcelon, Diagonal 647, E-08028 Barcelona, Spain Univ Politecn Catalunya, Dept Engn Quim, ETS Engn Ind Barcelon, E-08028 Barcelona, Spain NCI, Lab Expt & Computat Biol, Frederick, MD 21702 USA Curco D Univ Politecn Catalunya, Dept Engn Quim, ETS Engn Ind Barcelon, Diagonal 647, E-08028 Barcelona, Spain
    1. Year: 2003
  2. Journal: Journal of Computational Chemistry
    1. 24
    2. 10
    3. Pages: 1208-1214
  4. Type of Article: Article
  1. Abstract:

    A very efficient strategy to evaluate the "free volume" and the "unoccupied volume" in polymer matrices is proposed. The method, which has been denoted EVEBAT (Empty Volume Evaluation Based on Atom-Types), emerges from the concept of atom type, which is the basis of a force field. Accordingly, the numerical treatment is minimized by analyzing the atom types used to describe the polymer matrix, which are always a few, rather than all the explicit, atoms involved in it. The performance of the new method has been pointed out by a detailed comparison with the classical insertion algorithms. (C) 2003 Wiley Periodicals, Inc.

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