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Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Middleton, Thomas F. Wales, David J. |
| Copyright Year | 2004 |
| Abstract | We present results from kinetic Monte Carlo (KMC) simulations of diffusion in a model glass former. We find that the diffusion constants obtained from KMC simulations have Arrhenius temperature dependence, while the correct behavior, obtained from molecular dynamics simulations, can be super-Arrhenius. We conclude that the discrepancy is due to undersampling of higher-lying local minima in the KMC runs. We suggest that the relevant connectivity of minima on the potential energy surface is proportional to the energy density of the local minima, which determines the "inherent structure entropy." The changing connectivity with potential energy may produce a correlation between dynamics and thermodynamics. |
| Starting Page | 295 |
| Ending Page | 302 |
| Page Count | 8 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www-wales.ch.cam.ac.uk/pdf/JCP.120.8134.2004.pdf |
| PubMed reference number | 15267733v1 |
| Volume Number | 120 |
| Issue Number | 17 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Apraxia, Ideomotor Kinetics Leucaena pulverulenta Molecular Dynamics Telling untruths |
| Content Type | Text |
| Resource Type | Article |
