Molecular dynamics simulations of the Johari-Goldstein relaxation in a molecular liquid
| Autor: | Fragiadakis, D., Roland, C. M. |
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| Rok vydání: | 2012 |
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| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevE.86.020501 |
| Popis: | Molecular dynamics simulations (mds) were carried out to investigate the reorientational motion of a rigid (fixed bond length), asymmetric diatomic molecule in the liquid and glassy states. In the latter the molecule reorients via large-angle jumps, which we identify with the Johari-Goldstein (JG) dynamics. This relaxation process has a broad distribution of relaxation times, and at least deeply in the glass state, the mobility of a given molecule remains fixed over time; that is, there is no dynamic exchange among molecules. Interestingly, the JG relaxation time for a molecule does not depend on the local density, although the non-ergodicity factor is weakly correlated with the packing efficiency of neighboring molecules. In the liquid state the frequency of the JG process increases significantly, eventually subsuming the slower alpha-relaxation. This evolution of the JG-motion into structural relaxation underlies the correlation of many properties of the JG- and alpha-dynamics. Comment: 12 pages, 6 figures |
| Databáze: | arXiv |
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