A deterministic thermostat for controlling temperature using all degrees of freedom

作者：Patra P K; Bhattacharya B^*

来源：Journal of Chemical Physics, 2014, 140(6): 064106.

DOI：10.1063/1.4864204

We propose a new thermostat that uses all the phase space variables for controlling temperature and thus differs from the existing thermostats that control either the kinetic (e. g., Nose Hoover) or the configurational (e.g., Braga Travis) degrees of freedom. Our thermostat is a special case of the set of equations proposed by Kusnezov et al. [Ann. Phys. 204, 155 (1990)] and is derived using the extended system method. We show that it generates a canonical phase-space distribution. The performance of the thermostat is compared with those of Nose-Hoover kinetic thermostat and Braga-Travis configurational thermostat for a system (i) in thermal equilibrium, (ii) subjected to sudden temperature changes, and (iii) in steady state non-equilibrium under thermal conduction. We observe that all three thermostats perform similarly for systems in equilibrium. However, our thermostat performs the best in the thermal conduction problem by generating a consistent temperature profile across the conduction length. We expect this thermostat to be useful in other non-equilibrium scenarios as well.

• 出版日期2014-2-14