  A new method based on quasi-independent parallel simulations approach,
replica-averaging, has been developed to study the influence of flow on
mechanical force-mediated polymer processes such as denaturation and breaking
of bonds. This method considerably mitigates the unphysical prediction of
force-mediated events inherent in Brownian dynamics (BD) polymer chain
simulations that employ instantaneous force profile-based criteria to identify
the occurrence of such events. This inaccuracy in predicting force-mediated
event kinetics is due to high fluctuations of the instantaneous force profile
around the average force. Replica-averaging reduces such high fluctuation
effects by computing a force profile that faithfully represents the average
force profile of the polymer chain conformation, which is then used to predict
reactive events. For transient conformation conditions, the replica-averaged
method more accurately predicts mechano-reactive kinetics than the
time-averaged method, typically employed to reduce the unphysical prediction of
force-mediated events in BD simulations. Further, the influence of the proposed
replica-averaging method parameters on the accuracy of predicting the true
average force profile along the polymer is discussed.
