E. Yurtsever et al., Structural studies of polypyrroles - II. A Monte Carlo growth approach to the branch formation, SYNTH METAL, 98(3), 1999, pp. 229-236
A simulation technique which is based on quantum mechanically generated pro
bability distributions of alpha alpha, alpha beta and beta beta type linkag
es in polypyrroles is presented and applied for a statistical analysis of t
he growth process. The results show that the branching occur even at very s
hort chains. The extent of the branching does not depend on the chain lengt
h and it is a slowly varying function of the temperature. At room temperatu
res, 20-25% deviations from the linearity is observed which is consistent w
ith the experimental observations. (C) 1999 Elsevier Science S.A. All right
s reserved.