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EVEBAT: A fast strategy for the examination of the empty space in polymer matrices
Author(s) -
Curcó David,
Zanuy David,
Alemán Carlos
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10254
Subject(s) - atom (system on chip) , volume (thermodynamics) , matrix (chemical analysis) , polymer , basis (linear algebra) , space (punctuation) , type (biology) , field (mathematics) , mathematics , materials science , algorithm , computer science , statistical physics , physics , pure mathematics , thermodynamics , geometry , composite material , ecology , biology , operating system , embedded system
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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1208–1214, 2003