2 resultados para atomistic defect

em Bucknell University Digital Commons - Pensilvania - USA


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We investigate the long time dynamics of a strong glass former, SiO2, below the glass transition temperature by averaging single-particle trajectories over time windows which comprise roughly 100 particle oscillations. The structure on this coarse-grained time scale is very well defined in terms of coordination numbers, allowing us to identify ill-coordinated atoms, which are called defects in the following. The most numerous defects are O-O neighbors, whose lifetimes are comparable to the equilibration time at low temperature. On the other hand, SiO and OSi defects are very rare and short lived. The lifetime of defects is found to be strongly temperature dependent, consistent with activated processes. Single-particle jumps give rise to local structural rearrangements. We show that in SiO2 these structural rearrangements are coupled to the creation or annihilation of defects, giving rise to very strong correlations of jumping atoms and defects.

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When particle flux is regulated by multiple factors such as particle supply and varying transport rate, it is important to identify the respective dominant regimes. We extend the well-studied totally asymmetric simple exclusion model to investigate the interplay between a controlled entrance and a local defect site. The model mimics cellular transport phenomena where there is typically a finite particle pool and nonuniform moving rates due to biochemical kinetics. Our simulations reveal regions where, despite an increasing particle supply, the current remains constant while particles redistribute in the system. Exploiting a domain wall approach with mean-field approximation, we provide a theoretical ground for our findings. The results in steady-state current and density profiles provide quantitative insights into the regulation of the transcription and translation process in bacterial protein synthesis.