My question is specifically about a 2010 manuscript entitled "Molecular Dynamics Simulations of Heat Conduction in Nanostructures: Effect of Heat Bath". They suggest values for the free parameters in both the Langevin and Nose-Hoover thermostats. However, it is unclear what the units are. So my specific questions are:
- what are the units for the free parameters, tau and lambda? How do each of these parameters relate to Tdamp in LAMMPS?
- is the response time, tau, equivalent to the damping parameter for the Nose-Hoover thermostat in fix NVT in LAMMPS?
http://lammps.sandia.gov/doc/ fix_nh.html
- Is the dissipation rate, equivalent to the inverse of the damping parameter for Langevin thermostat in LAMMPS?
http://lammps.sandia.gov/doc/ fix_langevin.html
Thank you so much!
Tara
It depends on the demands of an attached heat load and the relaxation time constant of that load. The whole system is damped together to avoid over shoot or undershoot of the set point. By damping in this sense the temperature stays close to the set point and the heat flux is modulated to avoid oscillations. So the adjustables are time constant and gain coefficient.
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