Abstract
In this work, all-atom molecular dynamics simulations were employed to study the influence of the side alkyl chain on glass transition behavior of several carbazole trimers (CT) in a temperature range from 423 to 183 K. The glass transition temperatures were obtained from the break in the slope of the volume-temperature curves and found to agree with the experimental values. The short time dynamics of four CT molecules were probed by using velocity autocorrelation functions and mean-square displacements. The current studies showed that the dynamics of CT systems can be easily interpreted through the cage effect. Furthermore, the investigation of the torsional autocorrelation function and P2-state/P3-state functions showed that the rotational barriers of side chains can slow down the conformational relaxation and lead to stronger temperature dependence of conformational relaxation. The relaxation time, characteristic time of P2-state(t) and P3-state(t) functions were all found to have Arrhenius-type temperature dependence.
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