| Abstract: | A new methodology for formulating the averages of elements of generator matrices is presented. Incorporation of this technique to the Rotational Isomeric State (RIS) model allows the efficient generation of the higher and mixed moments of any conformation-dependent physical property of a polymer chain. The computational technique is based on symbolic manipulation of the generator matrix elements which are treated as character strings. Successful application of the technique is demonstrated by calculating the correlation coefficient between the dipole moment and the end-to-end distance of polymer chains with symmetric rotation potentials and in the independent bond rotation approximation. It is shown that the correlation heavily depends on the orientation of the bond dipole moment vector orientation. |
