Stochastic dynamics of water soluble rigid rod polymers

Stochastic dynamics were used to simulate dilute solutions of poly(N,N{dollar}spprime{dollar}-(sulpho-p-phenylene) terephthalamide) (PPT-S) and five of its derivatives. All six polymers had a DP of 12 and were subjected to a 200 ps trajectory. It was assumed that a dipole-dipole mechanism was the only relaxation phenomena occurring in the molecular system. From the dynamics trajectories, second order Legendre autocorrelation functions of all C-H bond vectors present in the polymers were obtained. Correlation times and {dollar}sp{lcub}13{rcub}{dollar}C-NMR relaxation times were obtained from the correlation functions. At this point in time, no experimental data is available, but the calculated {dollar}sp{lcub}13{rcub}{dollar}C T1 times agree quantitatively with what is expected according to the geometries of the polymers under study.