On the structure of the phase A of comb-like poly(alpha-alkyl-beta,L-aspartate)s: a molecular modelling study

The phase A of the comb-like poly(alpha-n-octadecyl-beta,L-aspartate) has b een investigated using atomistically detailed computer simulations. Four in dependent polymer chains of 13 residues were constructed and packed in an o rthogonal simulation box with periodic continuation conditions. A set of mi crostructures was obtained by Configurational Bias Monte Carlo generation. Some torsional angles of the alkyl side chains were constrained in order to facilitate the crystallization of paraffinic chains. The resulting microst ructures have provided a detailed description of the structural behaviour o f this phase allowing to characterize some related properties. The most rel evant results have been compared with those recently obtained for the phase B and with the available experimental data. (C) 2000 Elsevier Science Ltd. All rights reserved.