Difference between revisions of "Nosé–Hoover thermostat"

Revision as of 19:04, 24 October 2015

Description

Nosé–Hoover thermostat is used to keep the temperature constant in the system. Thermostat is given by:

[math] \left\{ \begin{array}{ll} v' =\omega^2_{\rm 0} x - \gamma v \\ \displaystyle \gamma' = \frac{1}{\tau^2} \left( \frac{T}{T_{\rm 0}} - 1\right)\\ \end{array} \right. [/math]

где

• [math] {\omega}_{\rm 0} = \sqrt{ \frac{c}{m}} [/math] - frequency

• [math] {T_{\rm 0}} [/math] - the initial temperature of the system

• [math] {T} [/math] - temperature of the system at the current time

• [math] {v} [/math] - speed of body

• [math] {\tau} [/math] - parameter of the thermostat

• [math] {tau}_{\rm 0} = 1 [/math] - scale for [math] {\tau} [/math]

• [math] {c}_{\rm 0} = 1 [/math] - scale of stiffness for [math] {c} [/math]

Graphics Options

The graph below has three parameters:

1) tau = [math] {\tau} [/math] - parameter of the thermostat

2) stiff = [math] {c} [/math] - stiffness of the system

3) scale - scale of graph

Last slider - the number of pre-configured experiment.

The graph shows the phase plane - dependence [math] V(x) [/math]

References

• S. Nosé (1984). "A unified formulation of the constant temperature molecular-dynamics methods". J. Chem. Phys. 81 (1): 511–519.
• W.G. Hoover, (1985). "Canonical dynamics: Equilibrium phase-space distributions". Phys. Rev. A, 31 (3): 1695–1697.
• D.J. Evans, B.L. Holian (1985) The Nose–Hoover thermostat. J. Chem. Phys. 83, 4069.

Links

• Virtual laboratory
• William Hoover's Homepage