Abstract
We report the results of the characterization of local Monte Carlo (MC) dynamics of an equilibrium bond fluctuation model polymer matrix (BFM), in time interval typical for MC simulations of non-linear optical phenomena in host-guest systems. The study contributes to the physical picture of the dynamical aspects of quasi-binary mosaic states characterized previously in the static regime. The polymer dynamics was studied at three temperatures (below, above and close to the glass transition), using time-dependent generalization of the static parameters which characterize local free volume and local mobility of the matrix. Those parameters play the central role in the kinetic MC model of host-guest systems. The analysis was done in terms of the probability distributions of instantaneous and time-averaged local parameters. The main result is the characterization of time scales characteristic of various local structural processes. Slowing down effects close to the glass transition are clearly marked. The approach yields an elegant geometric criterion for the glass transition temperature. A simplified quantitative physical picture of the dynamics of guest molecules dispersed in BFM matrix at low temperatures offers a starting point for stochastic modeling of host-guest systems.
Highlights
The macroscopic dynamics of guest molecules is determined by two main factors related to the polymer matrix: the distribution of local free volume in space and its temporal evolution
The study was oriented onto the characterization of local Monte Carlo dynamics/kinetics of an equilibrium bond fluctuation model polymer matrix (BFM) polymer matrix in MC-time interval (5 − 25) · 104 Monte Carlo Step (MCS), typical for MC simulations of various non-linear optical phenomena [69]
The polymer dynamics at point ~r and time t was characterized at three temperatures, using MC-time dependent parameters
Summary
Bond Fluctuation Model and Simulations of Physical Phenomena in Polymer Systems. Polymer systems are successfully used in various areas of science and technology. While a significant progress has been made in the theoretical statistical physics-based description of polymer physics [1], there still remain essential challenges related, in particular, to the characterization of static and dynamic features of local structure of the polymer matrix. The origin of complex dynamics of physical phenomena in polymer-based systems close to the glass transition temperature remains unclear. Computer simulations offer complementary theoretical tools for studies of polymer systems. Various simulation techniques are used, depending on the temporal and spatial scales relevant for the specific system [2,3,4]
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
