Abstract
Molecular dynamics simulations are carried out to monitor heat flux directly, in both forward process and time-reversed process. Two weighted Nos-Hoover thermostats, whose temperatures are different independently, are attached to a Stillinger-Weber fcc crystal confined by reflective walls. With increasing temperature difference, phase-space collapse rate in the forward process decreased and the irreversibility of heat flux appeared earlier in time-reversed process. The irreversibility appeared earlier, with decreasing numbers of significant digits. Nevertheless, the values of phase-space collapse rate were almost same.
| Original language | English |
|---|---|
| Pages (from-to) | 109-113 |
| Number of pages | 5 |
| Journal | Molecular Simulation |
| Volume | 33 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 2007 Jan 1 |
Keywords
- Chaos
- Heat conduction
- Molecular dynamics simulation
- Nonequilibrium state
- Nos-Hoover thermostat
- Time reversibility
ASJC Scopus subject areas
- Chemistry(all)
- Information Systems
- Modelling and Simulation
- Chemical Engineering(all)
- Materials Science(all)
- Condensed Matter Physics
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Cite this
Mima, T., Yasuoka, K., & Nosé, S. (2007). Molecular dynamics simulation of time-irreversibility of stationary heat flux. Molecular Simulation, 33(1-2), 109-113. https://doi.org/10.1080/08927020601067565