EVEBAT: a fast strategy for the examination of the empty space in polymer matrices.
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.
Curcó
David
D
Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain. curco@angel.qui.ub.es
Zanuy
David
D
Alemán
Carlos
C