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 |
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Keywords
- Chaos
- Heat conduction
- Molecular dynamics simulation
- Nonequilibrium state
- Nos-Hoover thermostat
- Time reversibility
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Molecular dynamics simulation of time-irreversibility of stationary heat flux. / Mima, Toshiki; Yasuoka, Kenji; Nosé, Shuichi.
In: Molecular Simulation, Vol. 33, No. 1-2, 01.2007, p. 109-113.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular dynamics simulation of time-irreversibility of stationary heat flux
AU - Mima, Toshiki
AU - Yasuoka, Kenji
AU - Nosé, Shuichi
PY - 2007/1
Y1 - 2007/1
N2 - 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.
AB - 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.
KW - Chaos
KW - Heat conduction
KW - Molecular dynamics simulation
KW - Nonequilibrium state
KW - Nos-Hoover thermostat
KW - Time reversibility
UR - http://www.scopus.com/inward/record.url?scp=33947402274&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33947402274&partnerID=8YFLogxK
U2 - 10.1080/08927020601067565
DO - 10.1080/08927020601067565
M3 - Article
VL - 33
SP - 109
EP - 113
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 1-2
ER -